ChemSpider 2D Image | Isovalerylacetone | C8H14O2

Isovalerylacetone

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID68831

More details:






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

2,4-Heptanedione, 6-methyl- [ACD/Index Name]
6-Methyl-2,4-heptandion [German] [ACD/IUPAC Name]
6-METHYL-2,4-HEPTANEDIONE [ACD/IUPAC Name]
6-Méthyl-2,4-heptanedione [French] [ACD/IUPAC Name]
6-Methylheptane-2,4-dione
Isopropylacetylacetone
Isovalerylacetone
221-093-6 [EINECS]
3002-23-1 [RN]
6-Methylheptan-2,4-dione

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

AI3-11696 [DBID]
M3394_SIGMA [DBID]
MFCD00008939 [DBID]
NSC 94 [DBID]
NSC42238 [DBID]
NSC42240 [DBID]
NSC46469 [DBID]
NSC94 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A13373
      3 Alfa Aesar A13373
      36/37/38 Alfa Aesar A13373
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13373
      H226-H315-H319-H335 Alfa Aesar A13373
      Irritant SynQuest 2118-1-06
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A13373
      Warning Alfa Aesar A13373
  • Gas Chromatography
    • Retention Index (Kovats):

      1024 (estimated with error: 57) NIST Spectra mainlib_230804, replib_3903
      1028.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 130 C; CAS no: 3002231; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
      1032.09 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 150 C; CAS no: 3002231; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
      1033.26 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 170 C; CAS no: 3002231; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
      1036.02 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 190 C; CAS no: 3002231; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1000 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 260 C; CAS no: 3002231; Active phase: DB-1; Data type: Normal alkane RI; Authors: Schultz, K.; Kaiser, R.; Knudsen, J.T., Cyclanthone and derivatives, new natural products in the flower scent of Cyclanthus bipartitus Poit., Flavour Fragr. J., 14, 1999, 185-190.) NIST Spectra nist ri
    • Retention Index (Linear):

      1036 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; CAS no: 3002231; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.50 um; Data type: Linear RI; Authors: Aaslyng, M.D.; Elmore, J.S.; Mottram, D.S., Comparison of the aroma characteristics of acid-hydrolyzed and enzyme-hydrolyzed vegetable proteins produced from soy, J. Agric. Food Chem., 46(12), 1998, 5225-5231.) 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: 197.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.4±3.0 kJ/mol
Flash Point: 69.6±16.8 °C
Index of Refraction: 1.418
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.46
ACD/KOC (pH 5.5): 186.82
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.31
ACD/KOC (pH 7.4): 184.15
Polar Surface Area: 34 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 155.2±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.762  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4716
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (KowWin est)
  Log Kaw used:  -5.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.946
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.5209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8400  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5981  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5740
   Biowin6 (MITI Non-Linear Model):   0.7120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3003
 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):  93.1 Pa (0.698 mm Hg)
  Log Koa (Koawin est  ): 6.946
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-008 
       Octanol/air (Koa) model:  2.17E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  0.000173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3896 E-12 cm3/molecule-sec
      Half-Life =     1.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.670 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.418 (BCF = 2.619)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8952  hours   (373 days)
    Half-Life from Model Lake : 9.776E+004  hours   (4073 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.998           27.3         1000       
   Water     33.3            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.0771          3.24e+003    0          
     Persistence Time: 511 hr




                    

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