ChemSpider 2D Image | p-Menth-8-en-2-ol acetate | C12H20O2

p-Menth-8-en-2-ol acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID28089

More details:






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

20777-49-5 [RN]
243-794-6 [EINECS]
2-Methyl-5-(1-methylethenyl)cyclohexyl acetate
5-Isopropenyl-2-methylcyclohexyl acetate [ACD/IUPAC Name]
5-Isopropenyl-2-methylcyclohexylacetat
5-Isopropenyl-2-methylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-méthyl-5-(1-propèn-2-yl)cyclohexyle
Acétate de 5-isopropényl-2-méthylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, acetate [ACD/Index Name]
L6TJ A1 BOV1 DY1&U1 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

194107_ALDRICH [DBID]
45894_FLUKA [DBID]
FEMA No. 2380 [DBID]
W238007_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1335 (estimated with error: 47) NIST Spectra mainlib_8643, mainlib_237892
      1305 (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: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 20777495; Active phase: SSP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Nagarajan, S.; Rao, L.J.M.; Gurudutt, K.N., Chemical composition of the volatiles of Hemidesmus indicus R. Br., Flavour Fragr. J., 16, 2001, 212-214.) NIST Spectra nist ri
      1700 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 2.5 m; Column type: Packed; Start T: 150 C; CAS no: 20777495; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Embacel; Data type: Kovats RI; Authors: ter Heide, R., Studies on terpenes. II. Characterization of monoterpene esters by gas and thin-layer chromatography, Z. Anal. Chem., 236, 1968, 215-227.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1292 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 20777495; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 35(1), 1999, 30-37, In original 30-37., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 20777495; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; CAS no: 20777495; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: De Pooter, H.L.; De Buyck, L.F.; Schamp, N.M., The Volatiles of Calamintha Nepeta Subsp. Glandulosa, Phytochemistry, 25(3), 1986, 691-694.) NIST Spectra nist ri
      1319 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 20777495; 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
      1282 (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: 4 K/min; Start T: 50 C; End T: 280 C; CAS no: 20777495; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shahmir, F.; Ahmadi, L.; Mirza, M.; Korori, S.A.A., Secretory elements of needles and berries of Juniperus communis L. ssp. communis and its volatile constituents, Flavour Fragr. J., 18, 2003, 425-428.) NIST Spectra nist ri
      1319.7 (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: 20777495; 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
      1348 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.28 mm; Column length: 40 m; Column type: Capillary; Description: 75C =>3C/min =>190C(25min) =>3C/min =>210C; CAS no: 20777495; Active phase: SF-96; Data type: Normal alkane RI; Authors: Kawasaki, W.; Matsui, K.; Akakabe, Y.; Itai, N.; Kajiwara, T., Long-chain aldehyde-forming activity in tobacco leaves, Phytochemistry, 49(6), 1998, 1565-1568.) NIST Spectra nist ri
      1289 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 35 m; Column type: Capillary; CAS no: 20777495; Active phase: OV-1; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: De Pooter, H.L.; Schamp, N.M., The Essential Oil of Mentha X villosa nm. alopecuroides, Flavour Fragr. J., 2, 1987, 163-165.) NIST Spectra nist ri
      1308 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.50 mm; Column length: 35 m; Column type: Capillary; CAS no: 20777495; Active phase: OV-1; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: De Pooter, H.L.; Schamp, N.M., The Essential Oil of Mentha X villosa nm. alopecuroides, Flavour Fragr. J., 2, 1987, 163-165.) NIST Spectra nist ri
      1310 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; CAS no: 20777495; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: De Pooter, H.L.; De Buyck, L.F.; Schamp, N.M., The Volatiles of Calamintha Nepeta Subsp. Glandulosa, Phytochemistry, 25(3), 1986, 691-694.) NIST Spectra nist ri
      1304 (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: 40 C; End T: 240 C; CAS no: 20777495; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Machado, C.C.B.; Bastos, D.H.M.; Janzantti, N.S.; Facanali, R.; Marques, M.M.; Franco, M.R.B., Determinacao do perfil de compostos volateis e avaliacao do sabor e aroma de bebidas produzidas a partir da erva-mate (Ilex paraguariensis), Quim. Nova, 30(3), 2007, 513-518.) NIST Spectra nist ri
      1305 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 135 0C (1 min)^ 5 0C/min -> 225 0C (5 min) ^ 5 0C/min -> 260 0C; CAS no: 20777495; Active phase: AT-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Usai, M.; Atzei, A.; Pintore, G.; Casanova, I., Composition and variability of the essential oil of Sardinian Thymus herba-barona Loisel, Flavour Fragr. J., 18, 2003, 21-25., 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: 20777495; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Machado, C.C.B.; Bastos, D.H.M.; Janzantti, N.S.; Facanali, R.; Marques, M.M.; Franco, M.R.B., Determinacao do perfil de compostos volateis e avaliacao do sabor e aroma de bebidas produzidas a partir da erva-mate (Ilex paraguariensis), Quim. Nova, 30(3), 2007, 513-518.) NIST Spectra nist ri
      1344 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 15 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 305 C; Start time: 2 min; CAS no: 20777495; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sebastian, B.; Urzua, A.M.; Vines, M., Analysis of surface and volatile compounds of flower heads of introduced plants of Chrysanthemum coronarium L. growing wild in Chile, Flavour Fragr. J., 21, 2006, 783-785.) NIST Spectra nist ri
      1307 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>1C/min =>100C=> 5C/min =>250C (10min); CAS no: 20777495; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.15 um; Data type: Normal alkane RI; Authors: Tognolini, M.; Barocelli, E.; Ballabeni, V.; Bruni, R.; Bianchi, A.; Chiavarini, M.; Impicciatore, M., Comparative screening of plant essential oils: Phenylpropanoid moiety as basic core for antiplatelet activity, Life Sciences, 78, 2006, 1419-1432.) NIST Spectra nist ri
      1699 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 5 min; CAS no: 20777495; Active phase: Stabilwax; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Jirovetz, L.; Buchbauer, G.; Ngassoum, M.B.; Parmentier, M., Chemical composition and olfactory characterization of essential oils of fruits and seeds of African pear (Dacryodes edulis (G. Don) H. J. Lam) from Cameroon, Flavour Fragr. J., 20, 2005, 215-218.) NIST Spectra nist ri
      1685 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 20777495; 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
      1670 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 20777495; 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):

      1307 (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: 20777495; Active phase: BP-1; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Baldovini, N.; Ristorcelli, D.; Tomi, F.; Casanova, J., Infraspecific variability of the essential oil of Calamintha nepeta from Corsica (France), Flavour Fragr. J., 15, 2000, 50-54.) NIST Spectra nist ri
      1323 (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: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 20777495; Active phase: Methyl Silicone; Carrier gas: N2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Sumathykutty, M.A.; Rao, J.M.; Padmakumari, K.P.; Narayanan, C.S., Essential oil constituents of some Piper species, Flavour Fragr. J., 14, 1999, 279-282.) NIST Spectra nist ri
      1344 (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: 20777495; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flamini, G.; Luigi Cioni, P.; Morelli, I., Volatiles from leaves, fruits, and virgin oil from Olea europaea Cv. Olivastra Seggianese from Italy, J. Agric. Food Chem., 51, 2003, 1382-1386.) NIST Spectra nist ri
      1304 (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: 280 C; Start time: 5 min; CAS no: 20777495; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Skaltsa, H.D.; Mavrommati, A.; Constantinidis, T., A chemotaxonomic investigation of volatile constituents in Stachys subsect. Swainsonianeae (Labiatae), Phytochemistry, 57, 2001, 235-244.) NIST Spectra nist ri
      1657 (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: 20777495; Active phase: BP-20; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Baldovini, N.; Ristorcelli, D.; Tomi, F.; Casanova, J., Infraspecific variability of the essential oil of Calamintha nepeta from Corsica (France), Flavour Fragr. J., 15, 2000, 50-54.) 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: 233.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 90.0±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 670.90
ACD/KOC (pH 5.5): 3672.17
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 670.90
ACD/KOC (pH 7.4): 3672.17
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 29.5±5.0 dyne/cm
Molar Volume: 208.5±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0485  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.307
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.508E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8283
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9056  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7935  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5820
   Biowin6 (MITI Non-Linear Model):   0.4358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3805
 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):  6.19 Pa (0.0464 mm Hg)
  Log Koa (Koawin est  ): 5.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-007 
       Octanol/air (Koa) model:  1.65E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.75E-005 
       Mackay model           :  3.88E-005 
       Octanol/air (Koa) model:  1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5507 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 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): 2.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  592
      Log Koc:  2.772 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.673 (BCF = 470.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000871 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.371  hours
    Half-Life from Model Lake :      143.3  hours   (5.973 days)

 Removal In Wastewater Treatment:
    Total removal:              59.45  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    45.13  percent
    Total to Air:               13.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.495           3.3          1000       
   Water     15.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  4.63            3.24e+003    0          
     Persistence Time: 431 hr




                    

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