ChemSpider 2D Image | himachalol | C15H26O

himachalol

  • Molecular FormulaC15H26O
  • Average mass222.366 Da
  • Monoisotopic mass222.198364 Da
  • ChemSpider ID108445

  • defined stereocentres - 3 of 3 defined stereocentres

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

(4aS,9R,9aR)-3,5,5,9-Tetramethyl-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-9-ol [ACD/IUPAC Name]
(4aS,9R,9aR)-3,5,5,9-Tetramethyl-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-9-ol [German] [ACD/IUPAC Name]
(4aS,9R,9aR)-3,5,5,9-Tétraméthyl-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulén-9-ol [French] [ACD/IUPAC Name]
1891-45-8 [RN]
1H-Benzocyclohepten-9-ol, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5,9-tetramethyl-, (4aS,9R,9aR)- [ACD/Index Name]
himachalol
(+)-2-Himachalen-7-ol
11α-himachal-4-en-11-ol
1952189 [Beilstein]
1H-Benzocyclohepten-9-ol, 2,4a-β,5,6,7,8,9,9a-β-octahydro-3,5,5,9-β-tetramethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1952189; 5735569 [DBID]
AIDS110367 [DBID]
AIDS-110367 [DBID]
C09682 [DBID]
CHEBI:5719 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1656 (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: 1891458; 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
      1675 (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(5min) =>2C/min =>140C= 5C/min =>250C(5min); CAS no: 1891458; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Tuberoso, C.I.G.; Kowalczyk, A.; Coroneo, V.; Russo, M.T.; Dessi, S.; Cabras, P., Chemical Composition and Antioxidant, Antimicrobial, and Antifungal Activities of the Essential Oil of Achillea ligustica All., J. Agric. Food Chem., 53, 2005, 10148-10153.) NIST Spectra nist ri
      1600 (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: 30 min; CAS no: 1891458; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2, Flavour Fragr. J., 18, 2003, 505-509.) NIST Spectra nist ri
      1614 (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: 30 min; CAS no: 1891458; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Marongiu, B.; Piras, A.; Pani, F.; Porcedda, S.; Ballero, M., Extraction, separation and isolation of essential oils from natural matrices by supercritical CO2, Flavour Fragr. J., 18, 2003, 505-509.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1648 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 1891458; Active phase: CP Sil 5 CB; Carrier gas: N2; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) NIST Spectra nist ri
      1611 (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: 1891458; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maronigiu, B.; Piras, A.; Porcedda, S.; Tuveri, E., Extraction of Santalum album and Boswellia carterii Birdw. volatile oil by supercritical carbon dioxide: influence of some process parameters, Flavour Fragr. J., 21, 2006, 718-724.) NIST Spectra nist ri
      1644 (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: 1891458; 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
      1654 (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: 220 C; Start time: 4 min; CAS no: 1891458; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Morteza-Semnani, K.; Saeedi, M., The essential oil composition of Hypericum androsaemum L. leaves and flowers from Iran, Flavour Fragr. J., 20, 2005, 332-334.) NIST Spectra nist ri
      1645 (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: 4 K/min; Start T: 40 C; End T: 300 C; End time: 5 min; CAS no: 1891458; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Utsunomia, H.; Kawata, J.; Chanoki, W.; Shirakawa, N.; Miyazawa, M., Components of Essential Oil from Woods of Prunus mume Sieb. at Zucc., J. Oleo Sci., 54(11), 2005, 609-612.) NIST Spectra nist ri
      1647 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) => 5C/min =>160C (1min) =>10C/min =>250C (2min); CAS no: 1891458; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Judpentiene, A.; Mockute, D., Chemical composition of essential oils produced by pink flower inflorescences of wild Achillea millefolium L., Chemija, 15, 2004, 28-32., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>5C/min =>160C(1min)=> 10C/min =>250C(2min); CAS no: 1891458; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Mockute, D.; Judzentiene, A., Chemical composition of the essential oils of Achillea millefolium L. ssp. millefolium (yarrow) growing wild in Vilnius, Chemija, 13(2), 2002, 97-102., Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min)=>5C/min =>160C(1min) =>10C/min =>250C (2min); CAS no: 1891458; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Normal alkane RI; Authors: Mockute, D.; Judzentiene, A., Chemotypes of the essential oils of Achillea millefolium L. ssp. millefolium growing wild in Eastern Lithuania, Chemija, 13(3), 2002, 168-173., 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: 1891458; Active phase: DB-5; Carrier gas: He; 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
      1646 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 250 C; Start time: 15 min; CAS no: 1891458; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Stashenko, E.E.; Jaramillo, B.E.; Martinez, J.R., Comparacion de la composicion quimica y de la actividad antioxidante in vitro de los metabolitos secundarios volatiles de plantas de la familia verbenaceae, Rev. Acad. Colomb. Cienc. Exactas Fis. Nat., 27(105), 2003, 579-597.) NIST Spectra nist ri
      2240 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C (10min) =>1C/min =>240C; CAS no: 1891458; Active phase: HP-Innowax FSC; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Ozek, T.; Kirimer, N.; Can Baser, K.H.; Bedir, E.; Khan, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella species gathered from Central and Northern Turkey, J. Chromatogr. A, 1117, 2006, 194-205., Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min=>220C(10min)=>1C/min=>240C; CAS no: 1891458; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tabanca, N.; Demirci, B.; Kirimer, N.; Baser, K.H.C.; Bedir, E.; Khand, I.A.; Wedge, D.E., Gas chromatographic-mass spectrometric analysis of essential oils from Pimpinella aurea, Pimpinella corymbosa, Pimpinella peregrina and Pimpinella puberula gathered from Eastern and Southern Turkey, J. Chromatogr. A, 1097, 2005, 192-198.) NIST Spectra nist ri
      2237 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C(10min) =>4C/min =>220C(10min) =>1C/min =>240C; CAS no: 1891458; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Bagci, E.; Baser, K.H.C.; Kurkcuoglu, M.; Babac, T.; Celik, S., Study of the essential oil composition of two subspecies of Abies cilicica (Ant. et Kotschy) Carr. from Turkey, Flavour Fragr. J., 14, 1999, 47-49.) NIST Spectra nist ri
      2246 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 1891458; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Thefeld, K.; Subba, G.C., Constituents of the essential oil from the rhizomes of Hedychium gardnerianum Roscoe, Flavour Fragr. J., 13, 1998, 377-388.) NIST Spectra nist ri

    • Retention Index (Linear):

      1635 (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: 60 C; End T: 280 C; CAS no: 1891458; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pavlovic, M.; Tzakou, O.; Petrakis, P.V.; Couladis, M., The essential oil of Hypericum perforatum L., Hypericum tetrapterum Fries and Hypericum olympicum L. growing in Greece, Flavour Fragr. J., 21, 2006, 84-87.) NIST Spectra nist ri
      1647 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 60C (2min) =>5C/min =>160C (1min) => 10C/min =>250C (2min); CAS no: 1891458; Active phase: CP Sil 8 CB; Carrier gas: He; Data type: Linear RI; Authors: Mockute, D.; Judzentiene, A., Variability of the essential oils composition of Achillea millefolium ssp. millefolium growing wild in Lithuania, Biochem. Syst. Ecol., 31, 2003, 1033-1045.) 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: 299.6±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 62.6±6.0 kJ/mol
Flash Point: 127.2±16.5 °C
Index of Refraction: 1.481
Molar Refractivity: 68.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 4.93
ACD/BCF (pH 5.5): 3270.64
ACD/KOC (pH 5.5): 11412.17
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3270.64
ACD/KOC (pH 7.4): 11412.17
Polar Surface Area: 20 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 241.3±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  295.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000184 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.507
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -2.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2738
   Biowin2 (Non-Linear Model)     :   0.0267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2200  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3172
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7454
 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):  0.0245 Pa (0.000184 mm Hg)
  Log Koa (Koawin est  ): 7.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  1.35E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0044 
       Mackay model           :  0.00969 
       Octanol/air (Koa) model:  0.00108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.8690 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.147 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00704 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1002
      Log Koc:  3.001 

 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 = 3.001 (BCF = 1002)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      31.94  hours   (1.331 days)
    Half-Life from Model Lake :      473.5  hours   (19.73 days)

 Removal In Wastewater Treatment:
    Total removal:              70.98  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.96  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0214          0.5          1000       
   Water     12.3            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  18.5            8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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