ChemSpider 2D Image | 5-Isopropenyl-2-methylcyclohexanol | C10H18O

5-Isopropenyl-2-methylcyclohexanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID11575

More details:






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

210-575-1 [EINECS]
22567-21-1 [RN]
245-085-7 [EINECS]
2-Méthyl-5-(1-propèn-2-yl)cyclohexanol
2-Methyl-5-(prop-1-en-2-yl)cyclohexanol
5-Isopropenyl-2-methylcyclohexanol [ACD/IUPAC Name]
5-Isopropenyl-2-methylcyclohexanol [German] [ACD/IUPAC Name]
5-Isopropényl-2-méthylcyclohexanol [French] [ACD/IUPAC Name]
619-01-2 [RN]
Cyclohexanol, 2-methyl-5-(1-methylethenyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

218421_ALDRICH [DBID]
FEMA No. 2379 [DBID]
W237906_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1196 (estimated with error: 41) NIST Spectra mainlib_141150, mainlib_164295, mainlib_237954, mainlib_164294, replib_186430, replib_5049, replib_141149, replib_77594, replib_5050
      1192 (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: 4 K/min; Start T: 60 C; End T: 240 C; CAS no: 18675337; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Juliani, H.R., Jr.; Koroch, A.R.; Juliani, H.R.; Trippi, V.S.; Zygadlo, J.A., Intraespecific variation in leafoils of Lippia junelliana (mold.) tronc, Biochem. Syst. Ecol., 30, 2002, 163-170.) NIST Spectra nist ri
      1189 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 42 m; Column type: Capillary; Start T: 130 C; CAS no: 18675337; Active phase: PB-1; Data type: Kovats RI; Authors: Engewald, W.; Knobloch, T.; Haufe, G.; Muller, M.; Pohris, V., A Novel Method for Terpene Pattern Determination of Essential Oils by Selectivity Tuning in GC, Fresenius' J. Anal. Chem., 341, 1991, 641-643, In original 641-643.) NIST Spectra nist ri
      1220 (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; End time: 30 min; CAS no: 18675337; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Avato, P.; Raffo, F.; Aldouri, N.A.; Vartanian, S.T., Essential oils of varthemia iphionoides from Jordan, Flavour Fragr. J., 19, 2004, 559-561.) NIST Spectra nist ri
      1710 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; End time: 15 min; Start time: 2 min; CAS no: 18675337; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Avato, P.; Raffo, F.; Aldouri, N.A.; Vartanian, S.T., Essential oils of varthemia iphionoides from Jordan, Flavour Fragr. J., 19, 2004, 559-561.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1210 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18675337; 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
      1212 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18675337; 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
      1195.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 165 C; End time: 3 min; Start time: 1 min; CAS no: 18675337; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Dimandja, J.-M.D.; Stanfill, S.B.; Grainger, J.; Patterson, D.G., Jr., Application of comprehensive two-dimensional gas chromatography (GC x GC) to the qualitative analysis of essential oils, J. Hi. Res. Chromatogr., 23(3), 2000, 208-214.) NIST Spectra nist ri
      1180 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 18675337; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1232 (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: 18675337; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Melkani, A.B.; Dev, V.; Beauchamp, P.S.; Negi, A.; Mehta, S.P.S.; Melkani, K.B., Constituents of the essential oil of a new chemotype of Elsholtzia strobilifera Benth., Biochem. Syst. Ecol., 33, 2005, 419-425.) NIST Spectra nist ri
      1226 (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: 275 C; CAS no: 18675337; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Afsharypuor, S.; Jahromy, M.M., Constituents of the essential oil from Tanacetum lingulatum (Boiss.) Bornm., J. Essent. Oil Res., 15, 2003, 74-76.) NIST Spectra nist ri
      1783 (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: 18675337; Active phase: Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kosar, M.; Ozek, T.; Goger, F.; Kurkcuoglu, M.; Husnu Can Baser, K., Comparison of Microwave-Assisted Hydrodistillation and Hydrodistillation Methods for the Analysis of Volatile Secondary Metabolites, Pharm. Biol., 43(6), 2005, 491-495.) NIST Spectra nist ri
      1735 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18675337; 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
      1777 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18675337; 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
      1732 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (10 min) ^ 4 K/min -> 220 0C (10 min) ^ 1 K/min -> 240 0C; CAS no: 18675337; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Goren, N.; Demirci, B.; Baser, K.H.C., Composition of the essential oils of Tanacetum spp. from Turkey, Flavour Fragr. J., 16, 2001, 191-194.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 225.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.7±6.0 kJ/mol
Flash Point: 91.7±0.0 °C
Index of Refraction: 1.472
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.99
ACD/KOC (pH 5.5): 885.65
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.99
ACD/KOC (pH 7.4): 885.65
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 169.0±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) =  3.37
    Log Kow (Exper. database match) =  3.21
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0159  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  225 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  426.5
       log Kow used: 3.21 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  943.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.566E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (exp database)
  Log Kaw used:  -3.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.471
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5241
   Biowin6 (MITI Non-Linear Model):   0.3761
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4210
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 6.471
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  7.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  5.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2251 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  66.19
      Log Koc:  1.821 

 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 = 1.772 (BCF = 59.12)
       log Kow used: 3.21 (expkow database)

 Volatilization from Water:
    Henry LC:  1.34E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.53  hours   (2.314 days)
    Half-Life from Model Lake :      709.9  hours   (29.58 days)

 Removal In Wastewater Treatment:
    Total removal:               8.59  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.76  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.327           3.08         1000       
   Water     24.4            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.609           3.24e+003    0          
     Persistence Time: 454 hr




                    

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