ChemSpider 2D Image | 2-(4-Methylene-2-cyclohexen-1-yl)-2-propanol | C10H16O

2-(4-Methylene-2-cyclohexen-1-yl)-2-propanol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID455487

More details:

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

2-(4-Methylen-2-cyclohexen-1-yl)-2-propanol [German] [ACD/IUPAC Name]
2-(4-Méthylène-2-cyclohexén-1-yl)-2-propanol [French] [ACD/IUPAC Name]
2-(4-Methylene-2-cyclohexen-1-yl)-2-propanol [ACD/IUPAC Name]
2-(4-methylidenecyclohex-2-en-1-yl)propan-2-ol
2-Cyclohexene-1-methanol, α,α-dimethyl-4-methylene-
2-Cyclohexene-1-methanol, α,α-dimethyl-4-methylene- [ACD/Index Name]
65293-09-6 [RN]
p-1(7),2-Menthadienol-8
p-Menth-1(7),5-dien-8-ol
p-mentha-1(7),2-dien-8-ol
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1120 (estimated with error: 41) NIST Spectra mainlib_101206

    • Retention Index (Normal Alkane):

      1121 (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: 65293096; 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.) NIST Spectra nist ri
      1168 (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: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 65293096; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blanc, M.-C.; Muselli, A.; Bradesi, P.; Casanova, J., Chemical composition and variability of the essential oil of Inula graveolens from Corsica, Flavour Fragr. J., 19, 2004, 314-319.) NIST Spectra nist ri
      1174 (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: 3 K/min; Start T: 80 C; End T: 210 C; End time: 15 min; CAS no: 65293096; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ueno, T.; Masuda, H.; Ho, C.-T., Formation mechanism of p-methylacetophenone from citral via a tert-alkoxy radical intermediate, J. Agric. Food Chem., 52, 2004, 5677-5684.) NIST Spectra nist ri
      1181 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 45 C; End T: 250 C; Start time: 1 min; CAS no: 65293096; Active phase: SE-30; Carrier gas: N2; Data type: Normal alkane RI; Authors: Peacock, V.E.; Kuneman, D.W., Inhibition of the formation of .alpha.-p-dimethylstyrene and p-cymen-8-ol in a carbonated citral-containing beverage system, J. Agric. Food Chem., 33(3), 1985, 330-335.) NIST Spectra nist ri
      1215 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 100 C; End T: 250 C; CAS no: 65293096; Active phase: SPB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Kilic, A.; Kollmannsberger, H.; Nitz, S., Glycosidically bound volatiles and flavor precursors in Laurus nobilis L., J. Agric. Food Chem., 53, 2005, 2231-2235.) NIST Spectra nist ri
      1154 (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: 60 C; End T: 250 C; Start time: 30 min; CAS no: 65293096; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Yassa, N.; Akhani, H.; Aqaahmadi, M.; Salimian, M., Essential oils from two endemic species of Apiaceae from Iran, Z. Naturforsch. C:, 58, 2003, 459-463.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 65293096; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Blanc, M.-C.; Muselli, A.; Bradesi, P.; Casanova, J., Chemical composition and variability of the essential oil of Inula graveolens from Corsica, Flavour Fragr. J., 19, 2004, 314-319.) NIST Spectra nist ri
      1778 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 65293096; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri

    • Retention Index (Linear):

      1168 (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: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 65293096; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blanc, M.-C.; Bradesi, P.; Goncalves, M.J.; Salgueiro, L.; Casanova, J., Essential oil of Dittrichia viscosa ssp. viscosa: analysis by 13C-NMR and antimicrobial activity, Flavour Fragr. J., 21, 2006, 324-332.) NIST Spectra nist ri
      1163 (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: 50 C; End T: 280 C; Start time: 5 min; CAS no: 65293096; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Lazari, D.M.; Loukis, A.E.; Constantinidis, T., Essential oil analysis of Nepeta argolica Bory & Chaub. subsp. argolica (Lamiaceae) growing wild in Greece, Flavour Fragr. J., 15, 2000, 96-99.) NIST Spectra nist ri
      1783 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 220 C; End time: 20 min; CAS no: 65293096; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Blanc, M.-C.; Bradesi, P.; Goncalves, M.J.; Salgueiro, L.; Casanova, J., Essential oil of Dittrichia viscosa ssp. viscosa: analysis by 13C-NMR and antimicrobial activity, Flavour Fragr. J., 21, 2006, 324-332.) 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: 227.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.0±6.0 kJ/mol
Flash Point: 91.2±15.0 °C
Index of Refraction: 1.494
Molar Refractivity: 47.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.17
ACD/KOC (pH 5.5): 444.97
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.17
ACD/KOC (pH 7.4): 444.97
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.8±5.0 dyne/cm
Molar Volume: 162.2±5.0 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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0373  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  448.1
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1122.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.667E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.607
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4911
   Biowin2 (Non-Linear Model)     :   0.2939
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6506  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.2741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1520
 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):  4.51 Pa (0.0338 mm Hg)
  Log Koa (Koawin est  ): 6.607
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-007 
       Octanol/air (Koa) model:  9.93E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.4E-005 
       Mackay model           :  5.33E-005 
       Octanol/air (Koa) model:  7.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8030 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 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): 3.86E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.85
      Log Koc:  1.762 

 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 = 1.760 (BCF = 57.6)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.67  hours   (3.194 days)
    Half-Life from Model Lake :      939.8  hours   (39.16 days)

 Removal In Wastewater Treatment:
    Total removal:               8.28  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.64  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0398          0.795        1000       
   Water     18.3            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.657           8.1e+003     0          
     Persistence Time: 1.01e+003 hr

Click to predict properties on the Chemicalize site


Advertisement