ChemSpider 2D Image | (-)-endo-Fenchol | C10H18O

(-)-endo-Fenchol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID388777

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(-)-endo-Fenchol
(-)-?-fenchyl alcohol
(1S,2S,4R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol [ACD/IUPAC Name]
(1S,2S,4R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-ol [German] [ACD/IUPAC Name]
(1S,2S,4R)-1,3,3-Trimethyl-bicyclo[2.2.1]heptan-2-ol
(1S,2S,4R)-1,3,3-Triméthylbicyclo[2.2.1]heptan-2-ol [French] [ACD/IUPAC Name]
208-135-9 [EINECS]
512-13-0 [RN]
Bicyclo(2.2.1)heptan-2-ol, 1,3,3-trimethyl-, (1S,2S,4R)-
Bicyclo[2.2.1]heptan-2-ol, 1,3,3-trimethyl-, (1S,2S,4R)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:15405 [DBID]
1632-73-1; 512-13-0 [DBID]
196444_ALDRICH [DBID]
2038083; 3648192 [DBID]
46198_FLUKA [DBID]
46199_FLUKA [DBID]
C02344 [DBID]
UNII-32Y92U27DU [DBID]
W248002_ALDRICH [DBID]
ZINC00968128 [DBID]
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  • Miscellaneous

    • Chemical Class:

      A fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1<stereo>S</stereo>,2<stereo>S</stereo>,4<stereo>R</s tereo> stereoisomer). ChEBI CHEBI:15405
      A fenchane monoterpenoid that is bicyclo[2.2.1]heptane substituted by methyl groups at positions 1, 3 and 3 and a hydroxy group at position 2 (the 1S,2S,4R stereoisomer). ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:15405, CHEBI:15405
  • Gas Chromatography

    • Retention Index (Kovats):

      1105 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 220 C; CAS no: 14575747; Active phase: SE-30; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Pala-Paul, J.; Velasco-Negueruela, A.; Perez-Alonso, M.J.; Sanz, J., Essential oil composition of the aerial parts of Cachrys sicula L., Flavour Fragr. J., 17, 2002, 64-68.) NIST Spectra nist ri
      1119 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 180 C; End time: 15 min; CAS no: 14575747; Active phase: DB-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Angioni, A.; Barra, A.; Coroneo, V.; Dessi, S.; Cabras, P., Chemical composition, seasonal variability, and antifungal activity of Lavandula stoechas L. ssp. stoechas essential oils from stem/leaves and flowers, J. Agric. Food Chem., 54, 2006, 4364-4370.) NIST Spectra nist ri
      1116 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Asuming, W.A.; Beauchamp, P.S.; Descalzo, J.T.; Dev, B.C.; Dev, V.; Frost, S.; Ma, C.W., Essential oil composition of four Lomatium Raf. species and their chemotaxonomy, Biochem. Syst. Ecol., 33, 2005, 17-26.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 14575747; Active phase: HP-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tzakou, O.; Couladis, M., The essential oil of Micromeria graeca (L.) Bentham et Reichenb. growing in Greece, Flavour Fragr. J., 16, 2001, 107-109.) NIST Spectra nist ri
      1112 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; CAS no: 14575747; Active phase: DB-5; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The essential oils and chemotaxonomy of Juniperus sect. Juniperus, Biochem. Syst. Ecol., 26, 1998, 637-645., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of Juniperus section Juniperus based on leaf essential oils and random amplified polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 515-528., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., Systematics of multi-seeded eastern hemisphere Juniperus based on leaf essential oils and RAPD DNA fingerprinting, Biochem. Syst. Ecol., 27, 1999, 709-725., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 246 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adams, R.P., The serrate leaf margined Juniperus (Section Sabina) of the western hemisphere: systematics and evolution based on leaf essential oils and Random Amplified Polymorphic DNAs (RAPDs), Biochem. Syst. Ecol., 28, 2000, 975-989.) NIST Spectra nist ri
      1117 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 14575747; Active phase: DB-5; Salt/Mix CASNO: 62059-43-2 (hydrate); Data type: Kovats RI; Authors: Tzakou, O.; Harvala, C.; Galati, E.M.; Sanogo, R., Essential oil composition of Nepeta argolica Borey et Chaub. subsp. argolica, Flavour Fragr. J., 15, 2000, 115-118.) NIST Spectra nist ri
      1574 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 75 C; End T: 230 C; CAS no: 14575747; Active phase: Supelcowax-10; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tzakou, O.; Couladis, M., The essential oil of Micromeria graeca (L.) Bentham et Reichenb. growing in Greece, Flavour Fragr. J., 16, 2001, 107-109.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1103 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 14575747; Active phase: CP Sil 5 CB; Carrier gas: N2; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baran, S.; von Reuss, S.H.; Konig, W.A.; Kalemba, D., Composition of the essential oil of Abies koreana Wils., Flavour Fragr. J., 22, 2007, 78-83.) NIST Spectra nist ri
      1094 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 280 C; Start time: 2.5 min; CAS no: 14575747; Active phase: CP Sil 5 CB; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kanjilal, P.B.; Kotoky, R.; Singh, R.S., Chemical composition of the leaf oil of Altingia excelsa Nornha, Flavour Fragr. J., 18, 2003, 449-450.) NIST Spectra nist ri
      1088 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-1; Carrier gas: N2; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Velasco-Negueruela, A.; Perez-Alonso, M.J.; Pala-Paul, J.; Inigo, A.; Lopez, G., Leaf essential oils analysis of Juniperus navicularis Gandoger, Botanica Complutensis, 26, 2002, 85-91.) NIST Spectra nist ri
      1113 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 250 C; End time: 5 min; Start time: 3 min; CAS no: 14575747; Active phase: DB-5; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 112, 2009, 1072-1078., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Flamini, G.; Ertugrul, K.; Cioni, P.L.; Morelli, I.; Dural, H.; Bagci, Y., Volatile constituents of two endemic Centaurea species from Turkey: C. pseudoscabiosa subsp. pseudoscabiosa and C. hadimensis, Biochem. Syst. Ecol., 30, 2002, 953-959., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 270 C; CAS no: 14575747; Active phase: DB-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Maia, J.G.S., Volatile constituents of Lippia lupulina Cham., Flavour Fragr. J., 17, 2002, 29-31.) NIST Spectra nist ri
      1114 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 14575747; Active phase: DB-5; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 112, 2009, 1072-1078., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kobaisy, M.; Tellez, M.R.; Dayan, F.E.; Duke, S.O., Phytotoxicity and volatile constituents from leaves of Callicarpa japonica Thunb., Phytochemistry, 61, 2002, 37-40., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Dayan, F.E.; Schrader, K.K.; Wedge, D.E.; Duke, S.O., Composition and some biological activities of the essential oils of Callicarpa Americana (L.), J. Agric. Food Chem., 48, 2000, 3008-3012., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Slavkovska, V.; Couladis, M.; Bojovic, S.; Tzakou, O.; Pavlovic, M.; Lakusic, B.; Jancic, R., Essential oil and its systematic significance in species of Micromeria Bentham from Serbia & Montenegro, Plant Systematics and Evolution, 255, 2005, 1-15.) NIST Spectra nist ri
      1139 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 14575747; Active phase: DB-5; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Porto, C.Da.; Decorti, D.; Kikic, I., Flavour compounds of Lavandula angustifolia L. to use in food manufacturing: comparison of three different extraction methods, Food Chem., 112, 2009, 1072-1078.) NIST Spectra nist ri
      1111 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min) ^ 3 0C/min -> 200 0C ^ 2 0C/min -> 220 0C; CAS no: 14575747; Active phase: HP-5 MS; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, J.M.; Noletto, J.A.; Vogler, B.; Setzer, W.N., Abaco Bush Medicine: Chemical composition of the essential oils of four aromatic medicinal plants from Abaco Island, Bahamas, J. Herbs, Spices & Medicinal Plants, 12(3), 2006, 43-65., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: da Silva, J.D.; Luz, A.I.R.; da Silva, M.H.L.; Andrade, E.H.A.; Soghbi, M.G.B.; Maia, J.G.S., Essential oils of the leaves and stems of four Psidium spp., Flavour Fragr. J., 18, 2003, 240-243., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bozin B.; Mlmica-Dukic N.; Samojlik I.; Jovin E., Antimicrobial and antioxidant properties of rosemary and sage (Rosmarinus officinalis L. and Salvia officinalis L., lamiaceae) essential oils, J. Agric. Food Chem., 55, 2007, 7879-7885., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Setzer, W.N.; Noletto, J.A.; Lawton, R.O.; Haber, W.A., Leaf essential oil composition of five Zanthoxylum species from Monteverde, Costa Rica, Molecular Diversity, 9, 2005, 3-13.) NIST Spectra nist ri
      1134 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Meklati, B.Y.; Chemat, F., Comparison of different isolation methods of essential oil from Citrus fruits: cold pressing, hydrodistillation and microwave "dry" distillation, Flavour Fragr. J., 22, 2007, 494-504.) NIST Spectra nist ri
      1112 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min) ^ 3 oC/min -> 200 0C ^ 2 0C/min -> 220 0C; CAS no: 14575747; Active phase: HP-5 MS; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Data type: Normal alkane RI; Authors: Setzer, W.N.; Stokes, S.L.; Penton, A.F.; Takaku, S.; Haber, W.A.; Hansell, E.; Caffrey, C.R.; McKerrow, J.H., Cruzain inhibitory activity of leaf essential oils of neotropical Lauraceae and essential oil components, Natural Product Communications, 2(12), 2007, 1203-1210., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.; Maia, J.G.S.; Luz, A.I.R.; da Silva, J.D., Chemical variation in the essential oils of Hyptis crenata Pohl ex Benth., Flavour Fragr. J., 17, 2002, 5-8.) NIST Spectra nist ri
      1118 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(10min) =>3C/min =>200C =>2C/min =>220C; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Data type: Normal alkane RI; Authors: Takaku, S.; Haber, W.A.; Setzer, W.N., Leaf essential oil composition of 10 species of Ocotea (Lauraceae) from Monteverde, Costa Rica, Biochem. Syst. Ecol., 35, 2007, 525-532.) NIST Spectra nist ri
      1116 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 240 C; CAS no: 14575747; Active phase: SE-52; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Data type: Normal alkane RI; Authors: Ozcan, M.M.; Chalchat, J.-C.; Arslan, D.; Ates, A.; Unver, A., Comparative Essential Oil Composition and Antifungal Effect of Bitter Fennel (Foeniculum vulgare ssp. piperitum) Fruit Oils Obtained During Different Vegetation, J. Medicinal Food, 9(4), 2006, 552-561.) NIST Spectra nist ri
      1110 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (10 min) ^ 3 0C/min -> 200 0C ^ 2 0C/min -> 220 0C; CAS no: 14575747; Active phase: HP-5 MS; Carrier gas: Helium; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Schmidt, J.M.; Noletto, J.A.; Vogler, B.; Setzer, W.N., Abaco Bush Medicine: Chemical composition of the essential oils of four aromatic medicinal plants from Abaco Island, Bahamas, J. Herbs, Spices & Medicinal Plants, 12(3), 2006, 43-65.) NIST Spectra nist ri
      1117 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(5min)=>2C/min =>90C=>15C/min=> 240C(4min); CAS no: 14575747; Active phase: CP Sil 8 CB; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Butkiene, R.; Nivinskiene, O.; Mockute, D., Chemical composition of unripe and ripe berry essential oils of Juniperus communis L. growing wild in Vilnius district, Chemija, 15(4), 2004, 57-63., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 35 C; End T: 280 C; End time: 15 min; Start time: 2 min; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Krauze-Baranowska, M.; Mardarowicz, M.; Wiwart, M.; Poblocka, L.; Dynowska, M., Antifungal activity of the essential oils from some species of the genus Pinus, Z. Naturforsch., 57c, 2002, 478-482., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 75 C; End T: 200 C; End time: 8 min; Start time: 4 min; CAS no: 14575747; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ciccio, J.F.; Gomez-Laurito, J., Volatile constituents of the leaves of Siparuna thecaphora (Siparunaceae) from Turrialba, Costa Rica, Rev. Biol. Trop., 50(3/4), 2002, 963-967.) NIST Spectra nist ri
      1120 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 30 min; CAS no: 14575747; Active phase: SPB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri
      1574 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 250 C; End time: 15 min; Start time: 8 min; CAS no: 14575747; Active phase: Carbowax; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferhat, M.A.; Meklati, B.Y.; Chemat, F., Comparison of different isolation methods of essential oil from Citrus fruits: cold pressing, hydrodistillation and microwave "dry" distillation, Flavour Fragr. J., 22, 2007, 494-504.) NIST Spectra nist ri
      1543 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 200 C; End time: 40 min; CAS no: 14575747; Active phase: Supelcowax-10; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Gauvin, A.; Ravaomanarivo, H.; Smadja, J., Comparative analysis by gas chromatography?mass spectrometry of the essential oils from bark and leaves of Cedrelopsis grevei Baill, an aromatic and medicinal plant from Madagascar, J. Chromatogr. A, 1029, 2004, 279-282.) NIST Spectra nist ri

    • Retention Index (Linear):

      1090 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 6 min; CAS no: 14575747; Active phase: CP Sil 5 CB; Carrier gas: N2; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1094 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 14575747; Active phase: CP Sil 5 CB; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri
      1101 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 300 C; End time: 10 min; CAS no: 14575747; Active phase: CP Sil 5 CB; Carrier gas: H2; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.13 um; Data type: Linear RI; Authors: Pfeifhofer, H.W., Composition of the essential oil of Pinus canariensis Sweet ex Sprengel, Flavour Fragr. J., 15, 2000, 266-270.) NIST Spectra nist ri
      1106 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; Start time: 2 min; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Batista-Pereira, L.G.; Fernandes, J.B.; Correa, A.G.; da Silva, M.F.G.F.; Vieira, P.C., Electrophysiological responses of eucalyptus brown looper Thyrinteina arnobia to essential oils of seven Eucalyptus species, J. Braz. Chem. Soc., 17(3), 2006, 555-561.) NIST Spectra nist ri
      1110 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; End time: 3 min; Start time: 3 min; CAS no: 14575747; Active phase: DB-5; Carrier gas: N2; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Dob, T.; Dahmane, D.; Agli, M.; Chelghoum, C., Essential oil composition of Lavandula stoechas from Algeria, Pharm. Biol., 44(1), 2006, 60-64.) NIST Spectra nist ri
      1117 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 14575747; Active phase: HP-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tsiri, D.; Kretsi, O.; Chinou, I.B.; Spyropoulos, C.G., Composition of fruit volatiles and annual changes in the volatiles of leaves of Eucalyptus camaldulensis Dehn. growing in Greece, Flavour Fragr. J., 18, 2003, 244-247., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; Start time: 5 min; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Karioti, A.; Hadjipavlou-Litina, D.; Mensah, M.L.K.; Fleischer, T.C.; Skaltsa, H., Composition and antioxidant activity of the essential oils of Xylopia aethiopica (Dun) A. Rich. (Annonaceae) leaves, stem bark, root bark, and fresh and dried fruits, growing in Ghana, J. Agric. Food Chem., 52, 2004, 8094-8098., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 250 C; Start time: 2 min; CAS no: 14575747; Active phase: DB-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Su, Y.C.; Ho, C.L.; Wang, E.I.C., Analysis of leaf essential oils from the indigenous five conifers of Taiwan, Flavour Fragr. J., 21, 2006, 447-452.) NIST Spectra nist ri
      1119 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 14575747; Active phase: DB-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mardarowicz, M.; Wianowska, D.; Dawidowicz, A.L.; Sawicki, R., The influence of sample treatment on SPME extracts from conifers. I. Comparison of terpene composition in Engelmann Spruce (Picea engelmanii) using hydrodistillation, SPME and PLE, Annales Universitatis Mariae Curie-Sklodowska Lublin - Polonia, 59(3), 2004, 25-42.) NIST Spectra nist ri
      1113 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 14575747; Active phase: HP-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tzakou, O.; Couladis, M.; Slavkovska, V.; Mimica-Dukic, N.; Jancic, R., The essential oil composition of Salvia brachyodon Vandas, Flavour Fragr. J., 18, 2003, 2-4., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 14575747; Active phase: HP-5MS; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mimica-Dukic, N.; Kujundzic, S.; Sokovic, M.; Couladis, M., Essential oil composition and antifungal activity of Foeniculum vulgare Mill. obtained by different distillation conditions, Phytother. Res., 17, 2003, 368-371.) NIST Spectra nist ri
      1112 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 250 C; Start time: 6 min; CAS no: 14575747; Active phase: RTX-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G., Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 970, 2002, 225-234.) NIST Spectra nist ri
      1114 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 45 C; End T: 250 C; Start time: 6 min; CAS no: 14575747; Active phase: RTX-5; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shellie, R.; Mondello, L.; Marriott, P.; Dugo, G., Characterisation of lavender essential oils by using gas chromatography-mass spectrometry with correlation of linear retention indices and comparison with comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 970, 2002, 225-234.) NIST Spectra nist ri
      1141 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 180 C; End time: 5 min; Start time: 5 min; CAS no: 14575747; Active phase: BPX-5; Carrier gas: H2; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zabaras, D.; Wyllie, S.G., Quantitative analysis of terpenoids in the gas phase using headspace solid-phase microextraction (HS-SPME), Flavour Fragr. J., 16, 2001, 411-416.) NIST Spectra nist ri
      1555 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 14575747; Active phase: AT-Wax; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Quert, R.; Garcia, H., Study of essential oils of Eucalyptus resinifera Smith, E. tereticornis Smith and Corymbia maculata (Hook.) K.D. Hill & L.A.S. Johnson, grown in Cuba, Flavour Fragr. J., 17, 2002, 1-4.) NIST Spectra nist ri
      1565 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 14575747; Active phase: AT-Wax; Carrier gas: He; Salt/Mix CASNO: 62059-43-2 (hydrate); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in strawberry guava (Psidium cattleianum Sabine) fruit, J. Agric. Food Chem., 49, 2001, 5883-5887.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 202.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.1±6.0 kJ/mol
Flash Point: 80.7±10.9 °C
Index of Refraction: 1.502
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.30
ACD/KOC (pH 5.5): 638.94
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.30
ACD/KOC (pH 7.4): 638.94
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 155.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.85
    Log Kow (Exper. database match) =  3.17
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  209.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0247  (Modified Grain method)
    MP  (exp database):  43.5 deg C
    VP  (exp database):  1.13E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.172 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  461.4
       log Kow used: 3.17 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  742.39 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   2.94E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.087E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (exp database)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.732
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4650
   Biowin2 (Non-Linear Model)     :   0.1809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5940  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6349
   Biowin6 (MITI Non-Linear Model):   0.5947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2195
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  22.9 Pa (0.172 mm Hg)
  Log Koa (Koawin est  ): 6.732
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-007 
       Octanol/air (Koa) model:  1.32E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-006 
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000106 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.0825 E-12 cm3/molecule-sec
      Half-Life =     0.965 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.62
      Log Koc:  1.745 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.741 (BCF = 55.07)
       log Kow used: 3.17 (expkow database)

 Volatilization from Water:
    Henry LC:  2.94E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      248.6  hours   (10.36 days)
    Half-Life from Model Lake :       2816  hours   (117.3 days)

 Removal In Wastewater Treatment:
    Total removal:               7.57  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.28  percent
    Total to Air:                0.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           23.2         1000       
   Water     18.6            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  0.624           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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