ChemSpider 2D Image | (Z)-gamma-bisabolene | C15H24

(Z)-γ-bisabolene

  • Molecular FormulaC15H24
  • Average mass204.351 Da
  • Monoisotopic mass204.187805 Da
  • ChemSpider ID2298446

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-γ-bisabolene
(1Z)-bisabola-1(10),4,7(11)-triene
(4Z)-1-Methyl-4-(6-methyl-5-hepten-2-yliden)cyclohexen [German] [ACD/IUPAC Name]
(4Z)-1-Methyl-4-(6-methyl-5-hepten-2-ylidene)cyclohexene [ACD/IUPAC Name]
(4Z)-1-Méthyl-4-(6-méthyl-5-heptén-2-ylidène)cyclohexène [French] [ACD/IUPAC Name]
(4Z)-1-Methyl-4-(6-methylhept-5-en-2-ylidene)cyclohexene
(Z)-?-bisabolene
(Z)-γ-Bisabolene
(Z)-γ-Bisabolene
13062-00-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FEMA No. 3331 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A18724
  • Gas Chromatography

    • Retention Index (Kovats):

      1512 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 13062005; Active phase: DB-1; Carrier gas: He; Data type: Kovats RI; Authors: Mevy, J.P.; Bessiere, J.-M.; Dherbomez, M.; Viano, J., Composition and some biological activities of the essential oils from an African pasture grass: Elionurus elegans Kunth., J. Agric. Food Chem., 50, 2002, 4240-4243.) NIST Spectra nist ri
      1518 (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: 40 C; End T: 210 C; End time: 33 min; Start time: 2 min; CAS no: 13062005; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Sylvestre, M.; Pichette, A.; Longtin, A.; Nagau, F.; Legault, J., Essential oil analysis and anticancer activity of leaf essential oil of Croton flavens L. from Guadeloupe, J. Ethnopharmacol., 103, 2006, 99-102.) NIST Spectra nist ri
      1519 (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: 13062005; Active phase: HP-5MS; Carrier gas: He; 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
      1515 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(5min) => 2C/min => 250C (60min) =>2C/min => 270C => 1C/min => 290C; CAS no: 13062005; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Roscigno, G., Estrazione supercritica di principi farmaceutici e biopesticidi, Tesi di Laurea, Universita degli Studi di Salerno, Salerno, Italy, 1998, 121., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 13062005; Active phase: DB-5; Carrier gas: He; Data type: Kovats RI; Authors: Amparo Blazquez, M.; Perez, I.; Boira, H., Essential oil analysis of Teucrium libanitis and T. turredanum by GC and GC-MS, Flavour Fragr. J., 18, 2003, 497-501.) NIST Spectra nist ri
      1532 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 200 C; CAS no: 13062005; Active phase: Apiezon L; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Kovats RI; Authors: Minyard, J.P.; Tumlinson, J.H.; Thompson, A.C.; Hedin, P.A., Constituents of the cotton bud. Sesquiterpene hydrocarbons, J. Agric. Food Chem., 14(4), 1966, 332-336.) NIST Spectra nist ri
      1762 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 165 C; CAS no: 13062005; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Piskorski R.; Hanus R.; Vasickova S.; Cvacka J.; Sobotnik J.; Svatos A.; Valterova I., Nitroalkenes and sesquiterpene hydrocarbons from the frontal gland of three Prorhinotermes termite species, J. Chem. Ecol., 33, 2007, 1787-1794.) NIST Spectra nist ri
      1736 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 210 C; End time: 33 min; Start time: 2 min; CAS no: 13062005; Active phase: Supelcowax-10; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Sylvestre, M.; Pichette, A.; Longtin, A.; Nagau, F.; Legault, J., Essential oil analysis and anticancer activity of leaf essential oil of Croton flavens L. from Guadeloupe, J. Ethnopharmacol., 103, 2006, 99-102.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1505 (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: 13062005; Active phase: CP Sil 5 CB; Carrier gas: N2; 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
      1515 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 13062005; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 13062005; Active phase: HP-5MS; Data type: Normal alkane RI; Authors: Petrakis, P.V.; Roussis, V.; Papadimitriou, D.; Vagias, C.; Tsitsimpikou, C., The effect of terpenoid extracts from 15 pine species on the feeding behavioural sequence of the late instars of the pine processionary caterpillar Thaumetopoea pityocampa, Behav. Processes, 69, 2005, 303-322., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 27 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 13062005; Active phase: DB-5HT; Carrier gas: He; Data type: Normal alkane RI; Authors: Yusufoglu, A.; Celik, H.; Kirbaslar, G., Utilization of Lavandula angustifolia Miller extracts as natural repellents, pharmaceutical and industrial auxiliaries, J. Serb. Chem. Soc., 69(1), 2004, 1-7., 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: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Grombone-Guaratini, M.T.; Silva-Brandao, K.L.; Solferini, V.N.; Semir, J.; Trigo, J.R., Sesquiterpene and polyacetylene profile of the Bidens pilosa complex (Asteraceae: Heliantheae) from Southeast of Brazil, Biochem. Syst. Ecol., 33, 2005, 479-486., 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: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13062005; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Composition of the essential oil from flowerheads of Chrysanthemum coronarium L. (Asteraceae) growing wild in Southern Italy, Flavour Fragr. J., 19, 2004, 149-152., 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: 50 C; End T: 240 C; CAS no: 13062005; Active phase: Methyl Silicone; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Ozcan, M.M.; Chalchat, J.C., Chemical Composition od Carrot Seeds (Daucus carota L.) Cultivated in Turkey: Characterization of the Seed Oil and Essential Oil, Grasas y Aceites, 58(4), 2007, 359-365.) NIST Spectra nist ri
      1514 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C=>1.5C/min =>185C(1min) =>9C/min =>275C(2min); CAS no: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, G.; Marimuthu, P.; de Heluani, C.S.; Catalan, C.A.N., Antioxidant and biocidal activities of Carum nigrum (seed) essential oil, oleoresin, and their selected components, J. Agric. Food Chem., 54, 2006, 174-181., 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: 300 C; CAS no: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Grombone-Guaratini, M.T.; Silva-Brandao, K.L.; Solferini, V.N.; Semir, J.; Trigo, J.R., Sesquiterpene and polyacetylene profile of the Bidens pilosa complex (Asteraceae: Heliantheae) from Southeast of Brazil, Biochem. Syst. Ecol., 33, 2005, 479-486., 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: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 13062005; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Brophy, J.J.; Perez-Alonso, M.J.; Usano, J.; Soria, S.C., Essential oil composition of the different parts of Eryngium corniculatum Lam. (Apiaceae) from Spain, J. Chromatogr. A, 1175, 2007, 289-293., 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: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 13062005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Vadare, J.; Villa, A.M.; Sanz, J.; Brophy, J.J., Essential oil composition of the different parts of Eryngium bourgatii Gouan from Spain, J. Chromatogr. A, 1074, 2005, 235-239., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 13062005; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Khajeh, M.; Yamini, Y.; Bahramifar, N.; Sefidkon, F.; Reza Pirmoradei, M., Comparison of essential oils compositions of Ferula assa-foetida obtained by supercritical carbon dioxide extraction and hydrodistillation methods, Food Chem., 91, 2005, 639-644.) NIST Spectra nist ri
      1510 (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: 13062005; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Aparicio, R.; Romero, M.; Rojas, L.B.; Khouri, N.; Usubillaga, A., Composition of the essential oil of four species of Ruilopezia from the Venezuelan Andes, Flavour Fragr. J., 16, 2001, 172-174., 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: 5 K/min; Start T: 60 C; End T: 240 C; CAS no: 13062005; Active phase: CBP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Zygadlo, J.A.; Ariza-Espinar, L.; Velasco-Negueruela, A.; Perez-Alonso, M.J., Volatile constituents of Stevia achalensis hieronymus, Flavour Fragr. J., 12, 1997, 297-299., 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: 60 C; End T: 220 C; CAS no: 13062005; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Monfared, A.; Davarani, S.S.H.; Rustaiyan, A.; Masoudi, S., Composition of the essential oil of Tanacetum balsamita L. ssp. balsamitoides (Schultz Bip.) Grierson from Iran, J. Essent. Oil Res., 14(1), 2002, 1-2., 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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 13062005; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jayaprakasha, G.K.; Rao, L.J.M.; Sakariah, K.K., Volatile constituents from Cinnamomum zeylanicum fruit stalks and their antioxidant activities, J. Agric. Food Chem., 51, 2003, 4344-4348.) NIST Spectra nist ri
      1494 (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: 4 K/min; Start T: 80 C; End T: 225 C; CAS no: 13062005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Sanz, J., Analysis by gas chromatography-mass spectrometry of the volatile components of Ageratina adenophora Spreng., growing in the Canary Islands, J. Chromatogr. A, 947, 2002, 327-331.) NIST Spectra nist ri
      1516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 33 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 135 C; Start time: 2 min; CAS no: 13062005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Feger, W.; Brandauer, H.; Ziegler, H., Sesquiterpene hydrocarbons of cold-pressed lime oils, Flavour Fragr. J., 15, 2000, 281-284.) NIST Spectra nist ri
      1502 (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: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Basta, A.; Pavlovic, M.; Couladis, M.; Tzakou, O., Essential oil composition of the flowerheads of Chrysanthemum coronarium L. from Greece, Flavour Fragr. J., 22, 2007, 197-200.) NIST Spectra nist ri
      1512 (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: 13062005; Active phase: HP-5MS; Carrier gas: He; 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., 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: 300 C; Start time: 3 min; CAS no: 13062005; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ferraz, A.B.F.; Limberger, R.P.; Bordignon, S.A.L.; von Poser, G.L.; Henriques, A.T., Essential oil composition of six Hypericum species from southern Brazil, Flavour Fragr. J., 20, 2005, 335-339.) NIST Spectra nist ri
      1506 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C =>3C/min =>240C 20C/min =>320C; CAS no: 13062005; Active phase: ZB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Piskorski R.; Hanus R.; Vasickova S.; Cvacka J.; Sobotnik J.; Svatos A.; Valterova I., Nitroalkenes and sesquiterpene hydrocarbons from the frontal gland of three Prorhinotermes termite species, J. Chem. Ecol., 33, 2007, 1787-1794.) NIST Spectra nist ri
      1519 (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: 13062005; Active phase: HP-5 MS; Carrier gas: Helium; 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.) NIST Spectra nist ri
      1488 (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; End time: 30 min; CAS no: 13062005; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S.; Tuveri, E.; Maxia, A., Isolation of Seseli bocconi Guss. volatile oil by supercritical carbon dioxide extraction, Natural Product Research, 20(9), 2006, 820-826.) NIST Spectra nist ri
      1507 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; CAS no: 13062005; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Chalchat, J.-C., The essential oil of wild and cultivated Hoslundia opposita Vahl. from Zimbabwe, Flavour Fragr. J., 20, 2005, 193-195.) NIST Spectra nist ri
      1478 (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; End time: 30 min; CAS no: 13062005; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Marongiu, B.; Piras, A.; Porcedda, S., Comparative analysis of the oil and supercritical CO2 extract of Elettaria cardamomum (L.) maton, J. Agric. Food Chem., 52, 2004, 6278-6282.) NIST Spectra nist ri
      1517.4 (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: 285 C; CAS no: 13062005; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guedes, A.P.; Amorim, L.R.; Vicente, A.M.S.; Ramos, G.; Fernandes-Ferreira, M., Essential oils from plants and in vitro shoots of Hypericum androsaemum L., J. Agric. Food Chem., 51, 2003, 1399-1404.) NIST Spectra nist ri
      1518 (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: 13062005; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Zoghbi, M.G.B.; Andrade, E.H.A.; da Silva, M.H.L.; Luz, A.I.R.; da Silva, J.D., Essential oils composition of Eupatorium species growing wild in the Amazon, Biochem. Syst. Ecol., 30, 2002, 1071-1077.) NIST Spectra nist ri
      1726 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; CAS no: 13062005; Active phase: TC-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Miyazawa, M.; Tamura, N., Components of the essential oil from sprouts of Polygonum hydropiper L. ('Benitade'), Flavour Fragr. J., 22, 2007, 188-190.) NIST Spectra nist ri
      1772 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 230 C; Start time: 2 min; CAS no: 13062005; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Paniandy, J.-C.; Chane-Ming, J.; Pierbattesti, J.-C., Chemical Composition of the Essential Oil and Headspace Solid-Phase Microextraction of the Guava Fruit (Psidium guajava L.), J. Essent. Oil Res., 12, 2000, 153-158.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; CAS no: 13062005; Active phase: Supelcowax-10; Carrier gas: He; Data type: Normal alkane RI; Authors: Zygadlo, J.A.; Ariza-Espinar, L.; Velasco-Negueruela, A.; Perez-Alonso, M.J., Volatile constituents of Stevia achalensis hieronymus, Flavour Fragr. J., 12, 1997, 297-299.) NIST Spectra nist ri

    • Retention Index (Linear):

      1509 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 13062005; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 45 min; CAS no: 13062005; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar, Flavour Fragr. J., 18, 2003, 532-538.) NIST Spectra nist ri
      1514 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 13062005; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sonboli, A.; Azizian, D.; Yousefzadi, M.; Kanani, M.R.; Mehrabian, A.R., Volatile constituents and antimicrobial activity of the essential oil of Tetrataenium lasiopetalum (Apiaceae) from Iran, Flavour Fragr. J., 22, 2007, 119-122.) NIST Spectra nist ri
      1494 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 13062005; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: de Feo, V.; Bruno, M.; Tahiri, B.; Napolitano, F.; Senatore, F., Chemical composition and antibacterial activity of essential oils from Thymus spinulosus Ten. (Lamiaceae), J. Agric. Food Chem., 51, 2003, 3849-3853.) NIST Spectra nist ri
      1492 (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: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Basta, A.; Tzakou, O.; Couladis, M., The essential oil composition of Phlomis cretica C. Presl, Flavour Fragr. J., 21, 2006, 795-797.) NIST Spectra nist ri
      1531 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C(10min); CAS no: 13062005; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Guerrini, A.; Noriega, P.; Bianchi, A.; Bruni, R., Essential oil of wild Ocotea quixos (Lam.) Kosterm. (Lauraceae) leaves from Amazonian Ecuador, Flavour Fragr. J., 21, 2006, 674-676.) NIST Spectra nist ri
      1506 (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: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Saroglou, V.; Dorizas, N.; Kypriotakis, Z.; Skaltsa, H.D., Analysis of the essential oil composition of eight Anthemis species from Greece, J. Chromatogr. A, 1104, 2006, 313-322.) NIST Spectra nist ri
      1515 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 13062005; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 91, 2005, 621-632., 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: 13062005; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Demetzos, C.; Lazari, D.; Sokovic, M., Essential oil analysis and antimicrobial activity of eight Stachys species from Greece, Phytochemistry, 64, 2003, 743-752.) NIST Spectra nist ri
      1512 (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: 13062005; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Aligiannis, N.; Kalpoutzakis, E.; Kyriakopoulou, I.; Mitaku, S.; Chinou, I.B., Essential oils of Phlomis species growing in Greece: chemical composition and antimicrobial activity, Flavour Fragr. J., 19, 2004, 320-324.) NIST Spectra nist ri
      1517 (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: 13062005; Active phase: DB-5MS; Carrier gas: He; 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
      1504 (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: 40 C; End T: 240 C; Start time: 2 min; CAS no: 13062005; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; la Rosa, G.; Zappala, M.; Cotroneo, A., Essential oil composition of different cultivars of bergamot grown in Sicily, Ital. J. Food Sci., 12(4), 2000, 493-501., 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: 40 C; End T: 240 C; Start time: 2 min; CAS no: 13062005; Active phase: Mega 5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verzera, A.; Trozzi, A.; Gazea, F.; Cicciarelloi, G.; Cotroneo, A., Effects of rootstock on the composition of bergamot (Citrus bergamia Risso et Poiteau) essential oil, J. Agric. Food Chem., 51, 2003, 206-210.) NIST Spectra nist ri
      1751 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 13062005; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini, J.; Muselli, A.; Bernardini, A.-F.; Bighelli, A.; Casanova, J.; Costa, J., Thymol derivatives from essential oil of Doronicum corsicum L., Flavour Fragr. J., 22, 2007, 479-487.) NIST Spectra nist ri
      1744 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 45 min; CAS no: 13062005; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Cavalli, J.-F.; Tomi, F.; Bernardini, A.-F.; Casanova, J., Composition and chemical variability of the bark oil of Cedrelopsis grevei H. Baillon from Madagascar, Flavour Fragr. J., 18, 2003, 532-538.) NIST Spectra nist ri
      1756 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 32 C; End T: 220 C; Start time: 1 min; CAS no: 13062005; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Kjeldsen, F.; Christensen, L.P.; Edelenbos, M., Changes in volatile compounds of carrots (Daucus carota L.) during refrigerated and frozen storage, J. Agric. Food Chem., 51, 2003, 5400-5407., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 32 C; End T: 220 C; Start time: 1 min; CAS no: 13062005; Active phase: CP-Wax 52CB; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Kjeldsen, F.; Christensen, L.P.; Edelenbos, M., Quantitative analysis of aroma compounds in carrot (Daucus carota L.) cultivars by capillary gas chromatography using large-volume injection technique, J. Agric. Food Chem., 49, 2001, 4342-4348.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 280.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 49.9±0.8 kJ/mol
Flash Point: 112.4±16.6 °C
Index of Refraction: 1.494
Molar Refractivity: 68.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.70
ACD/LogD (pH 5.5): 5.82
ACD/BCF (pH 5.5): 15551.78
ACD/KOC (pH 5.5): 34838.84
ACD/LogD (pH 7.4): 5.82
ACD/BCF (pH 7.4): 15551.78
ACD/KOC (pH 7.4): 34838.84
Polar Surface Area: 0 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 29.5±3.0 dyne/cm
Molar Volume: 235.6±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) =  7.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0143  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.008994
       log Kow used: 7.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.048 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E+000  atm-m3/mole
   Group Method:   9.52E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.275E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.18  (KowWin est)
  Log Kaw used:  1.968  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6503
   Biowin2 (Non-Linear Model)     :   0.5267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7476  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2762
   Biowin6 (MITI Non-Linear Model):   0.1583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0627
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4881
     BioHC Half-Life (days)     :   3.0766

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 5.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  3.2E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8733 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.567 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   206.000000 E-17 cm3/molecule-sec
      Half-Life =     0.006 Days (at 7E11 mol/cm3)
      Half-Life =      8.011 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.570 (BCF = 3.714e+004)
       log Kow used: 7.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.0952 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.468  hours
    Half-Life from Model Lake :      135.9  hours   (5.662 days)

 Removal In Wastewater Treatment:
    Total removal:              94.55  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    89.65  percent
    Total to Air:                4.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00199         0.116        1000       
   Water     2.05            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.7            8.1e+003     0          
     Persistence Time: 2.94e+003 hr

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