ChemSpider 2D Image | Piperitone | C10H16O

Piperitone

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID6721

More details:



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

1VZ8RG269R
201-942-7 [EINECS]
2-Cyclohexen-1-one, 3-methyl-6- (1-methylethyl)-
2-Cyclohexen-1-one, 3-methyl-6-(1-methylethyl)- [ACD/Index Name]
3-methyl-6-(propan-2-yl)cyclohex-2-en-1-one
4-Isopropyl-1-methyl-1-cyclohexen-3-one
6-Isopropyl-3-methyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
6-Isopropyl-3-methyl-2-cyclohexen-1-one [ACD/IUPAC Name]
6-Isopropyl-3-méthyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
6-Isopropyl-3-methylcyclohex-2-en-1-one
More...

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

AI3-16053 [DBID]
BRN 1907772 [DBID]
NSC 251528 [DBID]
NSC1100 [DBID]
NSC176162 [DBID]
NSC251528 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      clear, light yellowish to yellow liquid Food and Agriculture Organization of the United Nations p-Menth-1-en-3-one
    • Chemical Class:

      A <ital>p</ital>-menthane monoterpenoid that is cyclohex-2-en-1-one substituted by a methyl group at position 3 and an isopropyl group at position 6. ChEBI CHEBI:48933
  • Gas Chromatography
    • Retention Index (Kovats):

      1158 (estimated with error: 57) NIST Spectra mainlib_151989, replib_36607, replib_43972, replib_77607
      1234 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 60C=>5C/min=>220C(5min) =>3C/min =>245C(5min); CAS no: 58615397; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Dwivedi, S.; Khan, M.; Srivastava, S.K.; Syamasunnder, K.V.; Srivastava, A., Essential oil composition of different accessions of Mentha * piperita L. grown on the northern plains of India, Flavour Fragr. J., 19, 2004, 437-440.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1246 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 70C(3min) =>4C/min =>120C =>8C/min =>250C(5min); CAS no: 58615397; Active phase: SPB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Diaz-Maroto, M.C.; Castillo, N.; Castro-Vazquez, L.; Gonzalez-Vinas, M.A.; Perez-Coello, M.S., Volatile composition and olfactory profile of pennyroyal (Mentha pulegium L.) plants, Flavour Fragr. J., 22, 2007, 114-118.) NIST Spectra nist ri
      1838 (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 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 58615397; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Choi, H.-S., Volatile constituents of satsuma mandarins growing in Korea, Flavour Fragr. J., 19, 2004, 406-412.) NIST Spectra nist ri
      1795 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 58615397; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Chagonda, L.S.; Makanda, C.; Chalchat, J.-C., The essential oils of wild and cultivated Cymbopogon validus (Stapf) Stapf ex Burtt Davy and Elionurus muticus (Spreng.) Kunth from Zimbabwe, Flavour Fragr. J., 15, 2000, 100-104.) NIST Spectra nist ri
    • Retention Index (Linear):

      1841 (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 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 58615397; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S., Character impact odorants of Citrus Hallabong [(C. unshiu Marcov * C. sinensis Osbeck) * C. reticulata Blanco] cold-pressed peel oil, J. Agric. Food Chem., 51, 2003, 2687-2692.) NIST Spectra nist ri
      1838 (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 K/min; Start T: 70 C; End T: 230 C; End time: 20 min; Start time: 2 min; CAS no: 58615397; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Choi, H.-S.; Sawamura, M., Composition of the essential oil of Citrus tamurana Hort. ex Tanaka (Hyuganatsu), J. Agric. Food Chem., 48, 2000, 4868-4873.) 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: 90.9±9.8 °C
Index of Refraction: 1.465
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.49
ACD/KOC (pH 5.5): 724.54
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.49
ACD/KOC (pH 7.4): 724.54
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 166.3±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) =  3.07
    Log Kow (Exper. database match) =  2.85
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.104  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  233 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  273.1
       log Kow used: 2.85 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.01 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 :   8.79E-005  atm-m3/mole
   Group Method:   2.03E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.628E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (exp database)
  Log Kaw used:  -2.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.294
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.5972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3856
   Biowin6 (MITI Non-Linear Model):   0.3307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2345
 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):  13.1 Pa (0.0986 mm Hg)
  Log Koa (Koawin est  ): 5.294
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-007 
       Octanol/air (Koa) model:  4.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.24E-006 
       Mackay model           :  1.83E-005 
       Octanol/air (Koa) model:  3.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.0770 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.364 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 1.494 (BCF = 31.22)
       log Kow used: 2.85 (expkow database)

 Volatilization from Water:
    Henry LC:  2.03E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      36.85  hours   (1.535 days)
    Half-Life from Model Lake :      505.4  hours   (21.06 days)

 Removal In Wastewater Treatment:
    Total removal:               5.65  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.45  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.181           1.57         1000       
   Water     25.1            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.318           3.24e+003    0          
     Persistence Time: 441 hr




                    

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