ChemSpider 2D Image | OCIMENOL | C10H18O

OCIMENOL

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID4519990

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2,6-Dimethyl-5,7-octadien-2-ol [ACD/IUPAC Name]
(5E)-2,6-Dimethyl-5,7-octadien-2-ol [German] [ACD/IUPAC Name]
(5E)-2,6-Diméthyl-5,7-octadién-2-ol [French] [ACD/IUPAC Name]
5,7-Octadien-2-ol, 2,6-dimethyl-, (5E)- [ACD/Index Name]
5986-38-9 [RN]
OCIMENOL
(5E)-2,6-dimethylocta-5,7-dien-2-ol
2,6-Dimethyl-5,7-octadien-2-ol [ACD/IUPAC Name]
2,6-Dimethylocta-5,7-dien-2-ol
28977-58-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      1082 (estimated with error: 41) NIST Spectra mainlib_90779
      1155 (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: 5986389; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Adegoke, G.O.; Rao, L.J.M.; Shankaracharya, N.B., A comparison of the essential oils of Aframomum daniellii (Hook. f.) K. Schum. and Amomum subulatum Roxb, Flavour Fragr. J., 13, 1998, 349-352.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1177 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C (5 min) ^ 3 0C/min -> 120 0C ^ 5 0C/min -> 250 0C (3 min) ^ 15 0C/min -> 300 0C (20 min); CAS no: 5986389; Active phase: DB-1; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Delort, E.; Jaquier, A., Novel terpenyl esters from Australian finger lime (Citrus australasica) peel extract, Flav. Fragr. J., 24, 2009, 123-132.) NIST Spectra nist ri
      1150 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5986389; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5986389; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1153 (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 (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 5986389; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1155 (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: 5986389; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1688 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C(3min) =>10C/min =>90C =>2C/min =>230C (37min); CAS no: 5986389; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Loskos, N.; Hernandez-Orte, P.; Cacho, J.; Ferreira, V., Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions, J. Agric. Food Chem., 55, 2007, 6674-6684., 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: 40 C; End T: 230 C; End time: 100 min; Start time: 5 min; CAS no: 5986389; Active phase: DB-Wax Etr; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ibarz, M.J.; Ferreira, V.; Hernandez-Orte, P.; Loscos, N.; Cacho, J., Optimization and evaluation of a procedure for the gas chromatographic-mass spectrometric analysis of the aromas generated by fast acid hydrolysis of flavor precursors extracted from grapes, J. Chromatogr. A, 1116, 2006, 217-229.) NIST Spectra nist ri
      1687 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 5986389; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1673 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5986389; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1640 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; CAS no: 5986389; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Korany, K.; Mednyanszky, Zs.; Amtmann, M., Preliminary results of a recognition method visualizing the aroma and fragrance features, Acta Aliment., 29(2), 2000, 187-198.) NIST Spectra nist ri

    • Retention Index (Linear):

      1139 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 200 C; End time: 20 min; CAS no: 5986389; Active phase: SPB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chen, S.-H.; Huang, T.-C.; Ho, C.-T.; Tsai, P.-J., Extraction, analysis, and study on the volatiles in roselle tea, J. Agric. Food Chem., 46(3), 1998, 1101-1105.) NIST Spectra nist ri
      1179 (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: 260 C; End time: 15 min; Start time: 1 min; CAS no: 5986389; Active phase: Equity-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Rocha, S.M.; Coelho, E.; Zrostlikova, J.; Delgadillo, I.; Coimbra b, M.A., Comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry of monoterpenoids as a powerful tool for grape origin traceability, J. Chromatogr. A, 1161, 2007, 292-299.) 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: 230.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.4±6.0 kJ/mol
Flash Point: 88.8±15.0 °C
Index of Refraction: 1.463
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.81
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.30
ACD/KOC (pH 5.5): 574.92
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.30
ACD/KOC (pH 7.4): 574.92
Polar Surface Area: 20 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 179.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0577  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  304.5
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  709.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-005  atm-m3/mole
   Group Method:   3.54E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.846E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -2.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4457
   Biowin6 (MITI Non-Linear Model):   0.3782
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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):  6.93 Pa (0.052 mm Hg)
  Log Koa (Koawin est  ): 6.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.33E-007 
       Octanol/air (Koa) model:  4.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.56E-005 
       Mackay model           :  3.46E-005 
       Octanol/air (Koa) model:  3.35E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 148.8239 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.862 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.78
      Log Koc:  1.739 

 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 = 1.904 (BCF = 80.09)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.41  hours
    Half-Life from Model Lake :      348.6  hours   (14.52 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.32  percent
    Total to Air:                1.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0451          0.81         1000       
   Water     16.4            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  0.897           8.1e+003     0          
     Persistence Time: 1e+003 hr

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