ChemSpider 2D Image | 4-Carene | C10H16

4-Carene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID462024

More details:

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

(+)-4-Carene
4,7,7-Trimethylbicyclo[4.1.0]hept-2-en [German] [ACD/IUPAC Name]
4,7,7-Trimethylbicyclo[4.1.0]hept-2-ene [ACD/IUPAC Name]
4,7,7-Triméthylbicyclo[4.1.0]hept-2-ène [French] [ACD/IUPAC Name]
4-Carene
Bicyclo[4.1.0]hept-2-ene, 4,7,7-trimethyl- [ACD/Index Name]
(+)-car-4-ene
(1S,3R)-cis-4-Carene
(1S,3S)-trans-4-Carene
(1S,3S,6S)-3,7,7-trimethylbicyclo[4.1.0]hept-4-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Kovats):

      919 (estimated with error: 39) NIST Spectra mainlib_38896, mainlib_38897, mainlib_109273, replib_150361
      1004 (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: 40 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: de Feo, V.; Porta, G.D.; Urrunaga Soria, E.; Urrunaga Soria, R.; Senatore, F., Composition of the essential oil of Tagetes filifolia Lag., Flavour Fragr. J., 13, 1998, 145-147.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1018 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C=>3C/min =>100C =>5C/min =>230C(2min); CAS no: 29050337; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chokeprasert P.; Charles A.L.; Sue K.H.; Huang T.C., Volatile components of the leaves, fruits and seeds of wampee [Clausena lansium (Lour.) Skeels], J. Food Comp. Anal., 20, 2007, 52-56.) NIST Spectra nist ri
      998 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45 0C (4 min) ^ 3 0C/min -> 75 0C ^ 4 0C/min -> 115 0C ^ 6 0C/min -> 312 0C; CAS no: 29050337; Active phase: OV-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hafez, S.S.; Abdel-Salam, H.A., chemical composition and antimicrobial activity of the volatile constituents of thuja occidentalis L. growing in Egipt, Alexandria J. Pharm. Sci., 18(1), 2004, 41-47.) NIST Spectra nist ri
      987 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 29050337; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Mass Spectral Identification. Mono- and Sesquiterpenes, Rastitelnye Resursy (Plant resources), 34(1-2), 1996, 48-58, In original 48-58., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 29050337; 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
      1012.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80 0C (2 min) ^ 10 0C/min -> 240 0C ^ 20 0C/min -> 280 (10 min); CAS no: 29050337; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri
      1021.2 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(2min)=>10C/min =>240C=>20C/min=>280C(10min); CAS no: 29050337; Active phase: DB-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Ucar, G.; Balaban, M.; Usta, M., Volatile needle and wood extract or oriental spruce Picea orientalis (L.) link, Flavour Fragr. J., 18, 2003, 368-375.) NIST Spectra nist ri
      996 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 29050337; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.32 um; Data type: Normal alkane RI; Authors: Amiri, H., Quantative and qualative changes of essential oil of Salvia bracteata BAnk et Sol. in different growth stages, DARU, 15(2), 2007, 79-82.) NIST Spectra nist ri
      1022 (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: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 29050337; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wang, Q.; Yang, Y.; Zhao, X.; Zhu, B.; Nan, P.; Zhao, J.; Wang, L.; Chen, F.; Liu, Z.; Zhong, Y., Chemical variation in the essential oil of Ephedra sinica from Northeastern China, Food Chem., 98, 2006, 52-58.) NIST Spectra nist ri
      1011 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C =>4C/min =>180C =>20C/min =>280C; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Viana, F.A.; Andrade-Neto, M.; Pouliquen, Y.B.M.; Lucien, V.G., Chemical composition of the essential oil from roots of Philodendron acutatum Schott., J. Essent. Oil Res., 14(3), 2002, 172-174.) NIST Spectra nist ri
      1002.5 (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: 300 C; End time: 5 min; Start time: 2 min; CAS no: 29050337; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Gawdzik, J.; Mardarowicz, M.; Suprynowicz, Z.; Kawka, S.; Wolski, T., Supercritical fluid extraction of essential oils from the fruits of Archangelica off. Hoffm. and their characterization by GC/MS, J. Hi. Res. Chromatogr., 19, 1996, 237-240.) NIST Spectra nist ri

    • Retention Index (Linear):

      998 (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: 2 K/min; Start T: 40 C; End T: 200 C; CAS no: 29050337; Active phase: Methyl Silicone; Carrier gas: He; Phase thickness: 0.3 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) NIST Spectra nist ri
      1030 (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: 29050337; 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
      1014 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 55 C; End T: 240 C; End time: 15 min; Start time: 2 min; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Silva, C.J.; Barbosa, L.C.A.; Maltha, C.R.A.; Pinheiro, A.L.; Ismail, F.M.D., Comparative study of the essential oils of seven Melaleuca (Myrtaceae) species grown in Brazil, Flavour Fragr. J., 22, 2007, 474-478.) NIST Spectra nist ri
      1022 (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: 10 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 29050337; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liu J.M.; Nan P.; Tsering Q.; Tsering T.; Bai Z.K.; Wang L.; Liu Z.J.; Zhong Y., Volatile constituents of the leaves and flowers of Salvia przewalskii Maxim. from Tibet, Flavour Fragr. J., 21, 2006, 435-438.) NIST Spectra nist ri
      1009 (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: 4.3 K/min; Start T: 50 C; End T: 285 C; CAS no: 29050337; Active phase: HP-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Vujisic L.; Vuckovic I.; Tesevic V.; Dokovic D.; Ristic M.S.; Janackovic P.; Milosavljevic S., Comparative examination of the essential oils of Anthemis ruthenica and A-arvensis wild-growing in Serbia, Flavour Fragr. J., 21, 2006, 458-461.) NIST Spectra nist ri
      1008 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 20 min; CAS no: 29050337; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Verite, P.; Nacer, A.; Kabouche, Z.; Seguin, E., Composition of seeds and stems essential oils of Pituranthos scoparius (Coss. & Dur.) Schinz, Flavour Fragr. J., 19, 2004, 562-564.) NIST Spectra nist ri
      1001 (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: 220 C; CAS no: 29050337; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) NIST Spectra nist ri
      1149 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 240 C; End time: 5 min; Start time: 5 min; CAS no: 29050337; Active phase: DB-Wax; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Rega, B.; Fournier, N.; Guichard, E., Solid phase microextraction (SPME) of orange juice flavor: odor representativeness by direct gas chromatography olfactometry (D-GC-O), J. Agric. Food Chem., 51, 2003, 7092-7099., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 29050337; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Rega, B.; Fournier, N.; Nicklaus, S.; Guichard, E., Role of pulp in flavor release and sensory perception in orange juice, J. Agric. Food Chem., 52, 2004, 4204-4212.) NIST Spectra nist ri
      1144 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 30 C; End T: 170 C; End time: 20 min; Start time: 2 min; CAS no: 29050337; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Piry, J.; Pribela, A.; Durcanska, J.; Farkas, P., Fractionation of volatiles from blackcurrant (Ribes nigrum L.) by different extractive methods, Food Chem., 54, 1995, 73-77.) NIST Spectra nist ri
      1128 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 29050337; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) 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: 154.0±7.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.5±0.8 kJ/mol
Flash Point: 30.1±10.3 °C
Index of Refraction: 1.472
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 579.59
ACD/KOC (pH 5.5): 3307.09
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 579.59
ACD/KOC (pH 7.4): 3307.09
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 156.9±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  152.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.756
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.045E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  0.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4988
   Biowin2 (Non-Linear Model)     :   0.3432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4977  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4451
   Biowin6 (MITI Non-Linear Model):   0.2602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1144
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6125
     BioHC Half-Life (days)     :  40.9693

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  267 Pa (2 mm Hg)
  Log Koa (Koawin est  ): 3.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  2E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-007 
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  1.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.8320 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.110 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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 = 2.750 (BCF = 562.8)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  0.0907 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.199  hours
    Half-Life from Model Lake :      110.9  hours   (4.623 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    33.68  percent
    Total to Air:               64.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.338           1.04         1000       
   Water     22.9            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  16.4            8.1e+003     0          
     Persistence Time: 340 hr

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