ChemSpider 2D Image | 5-Methyl-5-hexen-2-one | C7H12O

5-Methyl-5-hexen-2-one

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID198976

More details:

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

5-Methyl-5-hexen-2-one [ACD/IUPAC Name]
221-807-6 [EINECS]
3240-09-3 [RN]
5-Hexen-2-one, 5-methyl- [ACD/Index Name]
5-Methyl-5-hexen-2-on [German] [ACD/IUPAC Name]
5-Méthyl-5-hexén-2-one [French] [ACD/IUPAC Name]
5-methylhex-5-en-2-one
6OVV4Q22O6
FEMA 3365
MFCD00014995 [MDL number]
More...

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

3365 [DBID]
364479_ALDRICH [DBID]
FEMA No. 3365 [DBID]
NSC 21640 [DBID]
NSC21640 [DBID]
  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      820 (estimated with error: 57) NIST Spectra mainlib_153176, replib_68027

    • Retention Index (Normal Alkane):

      792 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 3240093; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      813 (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 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 3240093; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri

    • Retention Index (Linear):

      1300 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 40C =>5C/min =>60C => 2.5C/min => 155C; CAS no: 3240093; Active phase: CP-Wax 52CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Alasalvar, C.; Shahidi, F.; Cadwallader, K.R., Comparison of natural and roasted Turkish Tombul hazelnut (Corylus avellana L.) volatiles and flavor by DHA/GC/MS and descriptive sensory analysis, J. Agric. Food Chem., 51, 2003, 5067-5072.) 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: 147.3±9.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.415
Molar Refractivity: 34.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.31
ACD/KOC (pH 5.5): 158.40
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 8.31
ACD/KOC (pH 7.4): 158.40
Polar Surface Area: 17 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 136.1±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  150 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4177
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6247.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-004  atm-m3/mole
   Group Method:   5.23E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.813E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -2.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6082
   Biowin6 (MITI Non-Linear Model):   0.7457
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1900
 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):  629 Pa (4.72 mm Hg)
  Log Koa (Koawin est  ): 3.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.77E-009 
       Octanol/air (Koa) model:  1.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.72E-007 
       Mackay model           :  3.81E-007 
       Octanol/air (Koa) model:  1.59E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.1422 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.286 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.13
      Log Koc:  1.304 

 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 = 0.570 (BCF = 3.714)
       log Kow used: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      12.94  hours
    Half-Life from Model Lake :      229.9  hours   (9.581 days)

 Removal In Wastewater Treatment:
    Total removal:               4.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  percent
    Total to Air:                2.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.735           3.81         1000       
   Water     36.9            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.096           3.24e+003    0          
     Persistence Time: 324 hr

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