ChemSpider 2D Image | Menthene | C10H18

Menthene

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID20367

More details:






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

1-methyl-4-(propan-2-yl)cyclohex-1-ene
1-methyl-4-(propan-2-yl)cyclohexene
1-Methyl-4-isopropyl-1-cyclohexene
1-Methyl-4-isopropylcyclohexene
1-p-Menthene
226-841-5 [EINECS]
249-579-3 [EINECS]
29350-67-2 [RN]
4-Isopropyl-1-methylcyclohexen [German] [ACD/IUPAC Name]
4-Isopropyl-1-methylcyclohexene [ACD/IUPAC Name]
More...

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

AI3-26469 [DBID]
NCIOpen2_001898 [DBID]
NSC 96749 [DBID]
NSC96749 [DBID]
RFR322M42W [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      987 (estimated with error: 39) NIST Spectra mainlib_38904, mainlib_27628, replib_108985, replib_30231, replib_150581
      1017 (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: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 5502885; Active phase: CP Sil 5 CB; Carrier gas: He; Data type: Kovats RI; Authors: Kasali, A.A.; Adio, A.M.; Oyedeji, A.O.; Eshilokun, A.O.; Adefenwa, M., Volatile constituents of Boswellia serrata Roxb. (Burseraceae) bark, Flavour Fragr. J., 17, 2002, 462-464.) NIST Spectra nist ri
      1020 (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: 5502885; 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
      1017.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.5 mm; Column length: 12 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; CAS no: 5502885; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Rao, A.S.; Rajanikanth, B.; Seshadri, R., Volatile aroma components of Curcuma amada Roxb., J. Agric. Food Chem., 37(3), 1989, 740-743.) NIST Spectra nist ri
      1019 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 5502885; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1036 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 5502885; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      1005.7 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 64 m; Column type: Capillary; Start T: 80 C; CAS no: 5502885; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      985 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6.145 m; Column type: Packed; Start T: 160 C; CAS no: 5502885; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Hedin, P.A.; Thompson, A.C.; Gueldner, R.C., Application of a Sequential Reduction Regimen to Fractionation of Essential Oils, Anal. Chem., 44(7), 1972, 1254-1257.) NIST Spectra nist ri
      1032 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 2 min; Start time: 5 min; CAS no: 5502885; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Kovats RI; Authors: Buchin, S.; Salmon, J.-C.; Carnat, A.-P.; Berger, T.; Bugaud, C.; Bosset, J.O., Identification de composes monoterpeniques, sesquiterpeniques et benzeniques dans un lait d'alpage tres riche en ces substances, Mitt. Lebensmittelunters. Hyg., 93, 2002, 199-216.) NIST Spectra nist ri
      1026 (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: 70 C; End T: 250 C; CAS no: 5502885; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Ramos, M.F.S.; Siani, A.C.; Tappin, M.R.R.; Guimaraes, A.C.; Lahoz, J.E.; Ribeiro, J.E.L.S., Essential oils from oleoresins of Protium spp. of the Amazon region, Flavour Fragr. J., 15, 2000, 383-387.) NIST Spectra nist ri
      1019.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 5502885; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Albaiges, J.; Guardino, X., Gas chromatographic-mass spectrometric identification of alkylcyclohexanes and cyclohexenes, Chromatographia, 13(12), 1980, 755-762.) NIST Spectra nist ri
      1049 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 5502885; Active phase: Apiezon L; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
      1151 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 100 C; CAS no: 5502885; Active phase: PEG-20M; Data type: Kovats RI; Authors: Morishita, F.; Okano, T.; Kojima, T., Retention indices of monocyclic monoterpene hydrocarbons, Bunseki Kagaku, 29, 1980, 48-53.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1022 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5502885; Active phase: OV-101; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5502885; 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
      1007 (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: 80 C; End T: 225 C; CAS no: 5502885; 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.; Pala-Paul, R.; Sanz, J.; Conejero, Fco., Seasonal variation in chemical constituents of Santolina rosmarinifolia L. ssp. rosmarinifolia, Biochem. Syst. Ecol., 29, 2001, 663-672.) NIST Spectra nist ri
      1016 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 5502885; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas Chromatographic Retention Indices of Unsaturated and Saturated Hydrocarbons found by Molecular Dynamics, Z. Anal. Chem., 55(10), 2000, 1091-1097, In original 1091-1097.) NIST Spectra nist ri
      1019 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 5502885; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri
      1025 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 2 min; CAS no: 5502885; Active phase: RSL-200; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Stoyanova, A.; Georgiev, E.V.; Damianova, S.T., Composition, quality control and antimicrobial activity of the essential oil of cumin (Cuminum cyminumL.) seeds from Bulgaria that had been stored for up to 36 years, Int. J. Food Sci. Technol., 40(3), 2005, 305-310.) NIST Spectra nist ri
      1028 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 260 C; CAS no: 5502885; Active phase: BPX-5; Data type: Normal alkane RI; Authors: Diaz, A.; Kite, G.C., A comparison of the pollination ecology of Arum maculatum and A. italicum in England, Watsonia, 24, 2002, 171-181.) NIST Spectra nist ri
      1150 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5502885; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Shibamoto, T., Retention Indices in Essential Oil Analysis, in Capillary Gas Chromatography in Essential Oil Analysis, Sandra, P.; Bicchi, C., ed(s), Hutchig Verlag, Heidelberg, New York, 1987, 259-274., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 5502885; 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
    • Retention Index (Linear):

      1021 (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: 260 C; Start time: 5 min; CAS no: 5502885; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alma, M.H.; Nitz, S.; Kollmannsberger, H.; Digrak, M.; Efe, F.T.; Yilmaz, N., Chemical composition and antimicrobial activity of the essential oils from the gum of Turkish Pistachio (Pistacia vera L.), J. Agric. Food Chem., 52, 2004, 3911-3914.) NIST Spectra nist ri
      1146 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50C(3min)=>3C/min =>100C=>10C/min =>220C(13.5min); CAS no: 5502885; Active phase: FFAP; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Ranau, R.; Kleeberg, K.K.; Schlegelmilch, M.; Streese, J.; Stegmann, R.; Steinhart, H., Analytical determination of the suitability of different processes for the treatment of odorous waste gas, Waste Management, 25, 2005, 908-916.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 176.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.5±0.8 kJ/mol
Flash Point: 43.3±6.6 °C
Index of Refraction: 1.452
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1432.62
ACD/KOC (pH 5.5): 6320.57
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1432.62
ACD/KOC (pH 7.4): 6320.57
Polar Surface Area: 0 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 169.8±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  162.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  174.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.84
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2359 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-001  atm-m3/mole
   Group Method:   3.08E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.681E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  0.997  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.833
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6817
   Biowin2 (Non-Linear Model)     :   0.7399
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3292
   Biowin6 (MITI Non-Linear Model):   0.2894
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0374
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7770
     BioHC Half-Life (days)     :   5.9840

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  207 Pa (1.55 mm Hg)
  Log Koa (Koawin est  ): 3.833
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  1.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-007 
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  1.34E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.0775 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.322 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): 8.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 3.022 (BCF = 1053)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.243 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.203  hours
    Half-Life from Model Lake :      111.7  hours   (4.655 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.28  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    44.34  percent
    Total to Air:               54.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.167           0.419        1000       
   Water     24.7            360          1000       
   Soil      55.6            720          1000       
   Sediment  19.6            3.24e+003    0          
     Persistence Time: 245 hr




                    

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