ChemSpider 2D Image | calamenene | C15H22

calamenene

  • Molecular FormulaC15H22
  • Average mass202.335 Da
  • Monoisotopic mass202.172150 Da
  • ChemSpider ID4934454
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(-)-Cadina-1,3,5-triene
(-)-Calamenene
(-)-cis-Calamenene
(1S,4S)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4-tetrahydronaphthalene
(1S,4S)-4-Isopropyl-1,6-diméthyl-1,2,3,4-tétrahydronaphtalène [French] [ACD/IUPAC Name]
(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene [ACD/IUPAC Name]
(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalin [German] [ACD/IUPAC Name]
(1S-cis)-1,6-Dimethyl-4-(1-methylethyl)-1,2,3,4-tetrahydronaphthalene
1S-cis-Calamenene
483-77-2 [RN]
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1492 (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: 60 C; End T: 225 C; End time: 5 min; Start time: 2 min; CAS no: 483772; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jayaprakasha, G.K.; Rao, L.J.; Sakariah, K.K., Chemical composition of volatile oil from Cinnamomum zeylanicum buds, Z. Naturforsch. C:, 57c, 2002, 990-993.) NIST Spectra nist ri
      1498 (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: 2 K/min; Start T: 40 C; End T: 260 C; End time: 20 min; Start time: 5 min; CAS no: 483772; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Senatore, F.; Rigano, D., Essential oil of two Lippia spp. (Verbenaceae) growing wild in Guatemala, Flavour Fragr. J., 16, 2001, 169-171.) NIST Spectra nist ri
      1822 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 190 C; CAS no: 483772; Active phase: Carbowax 20M; Carrier gas: He; Data type: Kovats RI; Authors: Tressl, R.; Friese, L.; Fendesack, F.; Koppler, H., Studies of the volatile composition of hops during storage, J. Agric. Food Chem., 26(6), 1978, 1426-1430.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1518 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 483772; Active phase: OV-101; Carrier gas: He; Data type: Normal alkane RI; Authors: Menut, C.; Bessiere, J.M.; Hassani, M.S.; Buchbauer, G.; Schopper, B., Chemical and biological studies of Ocotea comoriensis bark essential oil, Flavour Fragr. J., 17, 2002, 459-461.) NIST Spectra nist ri
      1516 (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: 40 C; End T: 280 C; Start time: 5 min; CAS no: 483772; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sefidkon, F.; Dabiri, M.; Rahimi-Bidgoly, A., The effect of distillation methods and stage of plant growth on the essential oil content and composition of Thymus kotschyanus Boiss. & Hohen, Flavour Fragr. J., 14, 1999, 405-408.) NIST Spectra nist ri
      1542 (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: 483772; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1551 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 483772; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      1528 (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: 320 C; End time: 4 min; CAS no: 483772; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Smelcerovic, A.; Spiteller, M.; Ligon, A.P.; Smelcerovic, Z.; Raabe, N., Essential oil composition of Hypericum L. species from Southeastern Serbia and their chemotaxonomy, Biochem. Syst. Ecol., 35, 2007, 99-113.) NIST Spectra nist ri
      1520 (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(5min) => 2C/min => 250C(15min) =>10C/min =>270C; CAS no: 483772; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F., Chemical composition of the essential oil of Salvia multicaulis Vahl. var. simplicifolia Boiss. growing wild in Lebanon, J. Chromatogr. A, 1052, 2004, 237-240., 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(5min) => 2C/min=> 250C (15min) =>10C/min =>270C; CAS no: 483772; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F.; Formisano, C., Chemical composition of the essential oil of Salvia microstegia Boiss. et Balansa growing wild in Lebanon, J. Chromatogr. A, 1108, 2006, 276-278.) NIST Spectra nist ri
      1519 (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: 260 C; End time: 20 min; Start time: 5 min; CAS no: 483772; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Bruno, M., Volatile components of Centaurea eryngioides Lam. and Centaurea liberica Trev. var. hermonis Boiss. Lam., two Asteraceae growing wild in Lebanon, Nat. Prod. Res., 19(8), 2005, 749-754.) NIST Spectra nist ri
      1521 (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: 230 C; CAS no: 483772; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rotman, A.; Ahumada, O.; Demo, M.S.; Oliva, M.M.; Turina, A.V.; Lopez, M.L.; Zygadlo, J.A., Aromatic plants from Yungas. Part III. Composition and antimicrobial activity of Myrrhinium atropurpureum Schott var. octandrum Bentham essential oil, Flavour Fragr. J., 18, 2003, 211-214.) NIST Spectra nist ri
      1839 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 40C(5min) => 2C/min=> 250C (15min) =>10C/min =>270C; CAS no: 483772; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F.; Formisano, C., Chemical composition of the essential oil of Salvia microstegia Boiss. et Balansa growing wild in Lebanon, J. Chromatogr. A, 1108, 2006, 276-278., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; CAS no: 483772; Active phase: HP-Innowax; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Senatore, F.; Apostolides Arnold, N.; Piozzi, F., Chemical composition of the essential oil of Salvia multicaulis Vahl. var. simplicifolia Boiss. growing wild in Lebanon, J. Chromatogr. A, 1052, 2004, 237-240.) NIST Spectra nist ri
      1826 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 230 C; CAS no: 483772; Active phase: Supelcowax-10; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rotman, A.; Ahumada, O.; Demo, M.S.; Oliva, M.M.; Turina, A.V.; Lopez, M.L.; Zygadlo, J.A., Aromatic plants from Yungas. Part III. Composition and antimicrobial activity of Myrrhinium atropurpureum Schott var. octandrum Bentham essential oil, Flavour Fragr. J., 18, 2003, 211-214.) NIST Spectra nist ri
    • Retention Index (Linear):

      1517 (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: 3.5 K/min; Start T: 50 C; End T: 250 C; Start time: 5 min; CAS no: 483772; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) NIST Spectra nist ri
      1502 (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: 2.5 K/min; Start T: 70 C; End T: 250 C; End time: 15 min; Start time: 5 min; CAS no: 483772; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Combariza, M.Y.; Tirado, C.B.; Stashenko, E.; Shibamoto, T., Limonene concentration in lemon (Citrus volkameriana) peel oil as a function of ripeness, J. Hi. Res. Chromatogr., 17, 1994, 643-646.) NIST Spectra nist ri
      1505 (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: 483772; Active phase: Optima 5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chosson, E.; Verite, P.; Blanckaert, A.; Seguin, E.; Litaudon, M.; Sevenet, T., Non polar compounds from the bark of Sarcomelicope follicularis, Biochem. Syst. Ecol., 31, 2003, 1185-1188.) NIST Spectra nist ri
      1832 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.50 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 225 C; CAS no: 483772; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Brophy, J.J.; Goldsack, R.J.; Forster, P.I., Essential oils of the genus Lophostemon (Myrtaceae), Flavour Fragr. J., 15, 2000, 17-20.) NIST Spectra nist ri
      1842 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 483772; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Cervantes, M.; Combariza, Y.; Fuentes, H.; Martinez, J.R., HRGC/FID and HRGC/MSD analysis of the secondary metabolites obtained by different extraction methods from Lepechinia schiedeana, an in vitro evaluation of its antioxidant activity, J. Hi. Res. Chromatogr., 22(6), 1999, 343-349.) NIST Spectra nist ri
      1804 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2.5 K/min; Start T: 50 C; End T: 180 C; Start time: 5 min; CAS no: 483772; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Stashenko, E.E.; Prada, N.Q.; Martinez, J.R., HRGC/FID/NP and HRGC/MSD study of Colombian Ylang-Ylang (Cananga odorata) oils obtained by different extraction techniques, J. Hi. Res. Chromatogr., 19, 1996, 353-358.) 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: 285.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 50.3±0.8 kJ/mol
Flash Point: 125.4±7.3 °C
Index of Refraction: 1.503
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 14782.92
ACD/KOC (pH 5.5): 33597.14
ACD/LogD (pH 7.4): 5.79
ACD/BCF (pH 7.4): 14782.92
ACD/KOC (pH 7.4): 33597.14
Polar Surface Area: 0 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 224.6±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) =  6.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00682  (Modified Grain method)
    Subcooled liquid VP: 0.00901 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.1962
       log Kow used: 6.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.75E-002  atm-m3/mole
   Group Method:   8.29E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.255E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.25  (KowWin est)
  Log Kaw used:  -0.145  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.395
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8152
   Biowin2 (Non-Linear Model)     :   0.8661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3502  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1468
   Biowin6 (MITI Non-Linear Model):   0.1556
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6293
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0162
     BioHC Half-Life (days)     :  10.3799

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.2 Pa (0.00901 mm Hg)
  Log Koa (Koawin est  ): 6.395
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-006 
       Octanol/air (Koa) model:  6.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.02E-005 
       Mackay model           :  0.0002 
       Octanol/air (Koa) model:  4.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7039 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.993 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.48E+004
      Log Koc:  4.395 

 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 = 4.111 (BCF = 1.292e+004)
       log Kow used: 6.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.00829 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.552  hours
    Half-Life from Model Lake :      136.2  hours   (5.675 days)

 Removal In Wastewater Treatment:
    Total removal:              93.52  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    89.58  percent
    Total to Air:                3.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.227           9.99         1000       
   Water     2.95            900          1000       
   Soil      38              1.8e+003     1000       
   Sediment  58.8            8.1e+003     0          
     Persistence Time: 2.27e+003 hr




                    

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