ChemSpider 2D Image | b-Turmerone | C15H22O

b-Turmerone

  • Molecular FormulaC15H22O
  • Average mass218.335 Da
  • Monoisotopic mass218.167068 Da
  • ChemSpider ID170035

More details:






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

2-Hepten-4-one, 2-methyl-6-(4-methylene-2-cyclohexen-1-yl)- [ACD/Index Name]
2-Methyl-6-(4-methylen-2-cyclohexen-1-yl)-2-hepten-4-on [German] [ACD/IUPAC Name]
2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one [ACD/IUPAC Name]
2-Méthyl-6-(4-méthylène-2-cyclohexén-1-yl)-2-heptén-4-one [French] [ACD/IUPAC Name]
2-Methyl-6-(4-methylenecyclohex-2-en-1-yl)hept-2-en-4-one
2-methyl-6-(4-methylidenecyclohex-2-en-1-yl)hept-2-en-4-one
82508-14-3 [RN]
b-Turmerone
[S-(R*,R*)]-2-Methyl-6-(4-methylene-2-cyclohexen-1-yl)-2-hepten-4-one
1,3(15),10-Bisabolatrien-9-one
More...

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1582 (estimated with error: 57) NIST Spectra mainlib_292712
      1655 (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: 3 min; CAS no: 87440606; Active phase: SPB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Jayaprakasha, G.K.; Jena, B.S.; Negi, P.S.; Sakariah, K.K., Evaluation of antioxidant activities and antimutagenicity of turmeric oil: a byproduct from curcumin production, Z. Naturforsch. C:, 57c, 2002, 828-835.) NIST Spectra nist ri
      1681 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 87440606; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Jain, N.; Ahmad, A.; Syamasundar, K.V.; Aggarwal, K.K., Essential oil composition of Curcuma longa L. cv. Roma from the plains of northern India, Flavour Fragr. J., 17, 2002, 99-102.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1680 (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: 60 C; End T: 300 C; CAS no: 87440606; Active phase: RTX-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kalemba, D., Constituents of the essential oil of Artemisia asiatica Nakai, Flavour Fragr. J., 14, 1999, 173-176.) NIST Spectra nist ri
      1701 (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: 325 C; End time: 10 min; Start time: 6 min; CAS no: 87440606; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zaibunnisa, A.H.; Norashikin, S.; Mamot, S.; Osman, H., An experimental design approach for the extraction of volatile compounds from turmeric leaves (Curcuma domestica) using pressurised liquid extraction (PLE), LWT-Food Sci. Technol., 42, 2009, 233-238.) NIST Spectra nist ri
      1632 (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: 87440606; 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
    • Retention Index (Linear):

      1681 (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: 15 K/min; Start T: 35 C; End T: 320 C; End time: 10 min; CAS no: 87440606; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Richmond, R.; Pombo-Villar, E., Short communication. Use of persistent trace gas chromatography artifacts for the calculation of pseudo-Sadtler retention indices, J. Chromatogr. A, 811, 1998, 241-245.) NIST Spectra nist ri
      1632 (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: 87440606; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Sacchetti, G.; Maietti, S.; Muzzoli, M.; Scaglianti, M.; Manfredini, S.; Radice, M.; Bruni, R., Comparative evaluation of 11 essential oils of different origin as functional antioxidants, antiradicals and antimicrobials in foods, Food Chem., 91, 2005, 621-632.) 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: 319.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 141.0±12.5 °C
Index of Refraction: 1.491
Molar Refractivity: 68.7±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 792.26
ACD/KOC (pH 5.5): 4136.29
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 792.26
ACD/KOC (pH 7.4): 4136.29
Polar Surface Area: 17 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 30.9±5.0 dyne/cm
Molar Volume: 237.2±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00569  (Modified Grain method)
    Subcooled liquid VP: 0.00647 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):  1.192
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5041 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.28E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -2.031  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6504
   Biowin2 (Non-Linear Model)     :   0.3671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.1120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5026
 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):  0.863 Pa (0.00647 mm Hg)
  Log Koa (Koawin est  ): 7.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48E-006 
       Octanol/air (Koa) model:  4.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.000278 
       Octanol/air (Koa) model:  0.000358 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 236.3140 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.543 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.393749 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.083 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000202 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2271
      Log Koc:  3.356 

 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 = 3.330 (BCF = 2137)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.000228 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.302  hours
    Half-Life from Model Lake :      181.7  hours   (7.573 days)

 Removal In Wastewater Treatment:
    Total removal:              84.15  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    82.29  percent
    Total to Air:                1.16  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0256          0.542        1000       
   Water     7.61            900          1000       
   Soil      64              1.8e+003     1000       
   Sediment  28.4            8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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