ChemSpider 2D Image | 4-Methyl-3-hexanone | C7H14O

4-Methyl-3-hexanone

  • Molecular FormulaC7H14O
  • Average mass114.186 Da
  • Monoisotopic mass114.104462 Da
  • ChemSpider ID78015

More details:

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

17042-16-9 [RN]
241-111-6 [EINECS]
3-Hexanone, 4-methyl- [ACD/Index Name]
4-Methyl-3-hexanon [German] [ACD/IUPAC Name]
4-Methyl-3-hexanone [ACD/IUPAC Name]
4-Méthyl-3-hexanone [French] [ACD/IUPAC Name]
4-Methylhexan-3-one
sec-butyl ethyl ketone
(9ξ,25R)-Spirosta-3,5-dien [ACD/IUPAC Name]
1733-55-7 [RN]
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      789 (estimated with error: 57) NIST Spectra mainlib_68031, replib_113977

    • Retention Index (Normal Alkane):

      843.8 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min) =>7C/min =>90C=>3.5C/min =>170C 17.5C/min =>230C; CAS no: 17042169; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Seitz, L.M.; Ram, M.S., Metabolites of lesser grain borer in grains, J. Agric. Food Chem., 52, 2004, 898-908.) NIST Spectra nist ri

    • Retention Index (Linear):

      801 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Desjobert J.M.; Costa J.; Bernardini A.F.; Castellini C.B.; Cioni P.L.; Flamini G.; Morelli I., Composition of essential oils of Helichrysum italicum (Roth) G. Don fil subsp. italicum from Tuscan archipelago islands, Flavour Fragr. J., 21, 2006, 805-808.) NIST Spectra nist ri
      804 (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: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Bernardini, A.F.; Morelli, I.; Flamini, G.; Cioni, P.L.; Usai, M.; Marchetti, M., A comparative study of volatile constituents of two Helichrysum italicum (Roth) Guss. Don Fil subspecies growing in Corsica (France), Tuscany and Sardinia (Italy), Flavour Fragr. J., 18, 2003, 487-491., 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: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Costa, J.; Bernardini, A.F., Composition of Helichrysum italicum (Roth) G. Don fil. subsp. italicum essential oils from Corsica (France), Flavour Fragr. J., 16, 2001, 30-34.) NIST Spectra nist ri
      1065 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 35 min; CAS no: 17042169; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Paolini J.; Desjobert J.M.; Costa J.; Bernardini A.F.; Castellini C.B.; Cioni P.L.; Flamini G.; Morelli I., Composition of essential oils of Helichrysum italicum (Roth) G. Don fil subsp. italicum from Tuscan archipelago islands, Flavour Fragr. J., 21, 2006, 805-808.) NIST Spectra nist ri
      1079 (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: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Bernardini, A.F.; Morelli, I.; Flamini, G.; Cioni, P.L.; Usai, M.; Marchetti, M., A comparative study of volatile constituents of two Helichrysum italicum (Roth) Guss. Don Fil subspecies growing in Corsica (France), Tuscany and Sardinia (Italy), Flavour Fragr. J., 18, 2003, 487-491., 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: 230 C; End time: 35 min; CAS no: 17042169; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bianchini, A.; Tomi, P.; Costa, J.; Bernardini, A.F., Composition of Helichrysum italicum (Roth) G. Don fil. subsp. italicum essential oils from Corsica (France), Flavour Fragr. J., 16, 2001, 30-34.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 134.5±0.0 °C at 760 mmHg
Vapour Pressure: 8.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.2±3.0 kJ/mol
Flash Point: 31.0±7.5 °C
Index of Refraction: 1.402
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.12
ACD/KOC (pH 5.5): 219.66
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.12
ACD/KOC (pH 7.4): 219.66
Polar Surface Area: 17 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 141.6±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  127.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.1  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  134.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4057
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6268.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-004  atm-m3/mole
   Group Method:   2.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.741E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -2.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7000
   Biowin2 (Non-Linear Model)     :   0.7179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5396
   Biowin6 (MITI Non-Linear Model):   0.7068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0916
 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):  1.25E+003 Pa (9.37 mm Hg)
  Log Koa (Koawin est  ): 3.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.4E-009 
       Octanol/air (Koa) model:  1.78E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.67E-008 
       Mackay model           :  1.92E-007 
       Octanol/air (Koa) model:  1.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3608 E-12 cm3/molecule-sec
      Half-Life =     1.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.39E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.55
      Log Koc:  1.353 

 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 = 0.575 (BCF = 3.759)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.644  hours
    Half-Life from Model Lake :      129.4  hours   (5.39 days)

 Removal In Wastewater Treatment:
    Total removal:              12.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:               10.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.72            34.9         1000       
   Water     38.5            360          1000       
   Soil      52.6            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 236 hr

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