ChemSpider 2D Image | 5-Oxohexanoic acid | C6H10O3

5-Oxohexanoic acid

  • Molecular FormulaC6H10O3
  • Average mass130.142 Da
  • Monoisotopic mass130.062988 Da
  • ChemSpider ID17383

More details:






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

221-511-7 [EINECS]
3128-06-1 [RN]
4-acetylbutyric acid
5-Ketohexanoic acid
5-Oxohexanoic acid [ACD/IUPAC Name]
5-Oxohexansäure [German] [ACD/IUPAC Name]
Acide 5-oxohexanoïque [French] [ACD/IUPAC Name]
Hexanoic acid, 5-oxo- [ACD/Index Name]
01.06.3128
123-76-2 [RN]
More...

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

MFCD00004412 [DBID]
RO0W8YUJ2W [DBID]
A13204_ALDRICH [DBID]
C02129 [DBID]
CCRIS 4693 [DBID]
CHEBI:15888 [DBID]
LMFA01060010 [DBID]
NSC 5281 [DBID]
NSC5281 [DBID]
QB-1276 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21741]
    • Safety:

      20/21/22 Novochemy [NC-21741]
      20/21/36/37/39 Novochemy [NC-21741]
      26-37 Alfa Aesar L03978
      36/38 Alfa Aesar L03978
      GHS07; GHS09 Novochemy [NC-21741]
      H315-H319 Alfa Aesar L03978
      H332; H403 Novochemy [NC-21741]
      IRRITANT Alfa Aesar L03978
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L03978
      P332+P313; P305+P351+P338 Novochemy [NC-21741]
      R52/53 Novochemy [NC-21741]
      Warning Alfa Aesar L03978
      Warning Novochemy [NC-21741]
      WARNING: Irritates skin and eyes Alfa Aesar L03978
    • Chemical Class:

      A medium-chain fatty acid comprising hexanoic acid carrying a 5-oxo group. ChEBI CHEBI:15888
  • Gas Chromatography
    • Retention Index (Kovats):

      1110 (estimated with error: 89) NIST Spectra mainlib_342364, replib_231304
    • Retention Index (Normal Alkane):

      2418 (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: 50 C; End T: 220 C; End time: 50 min; Start time: 3 min; CAS no: 3128061; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Lu, X.; Cai, J.; Kong, H.; Wu, M.; Hua, R.; Zhao, M.; Liu, J.; Xu, G., Analysis of cigarette smoke condensates by comprehensive two-dimensional gas chromatography/time-of-flight mass spectrometry. I. Acidic fraction, Anal. Chem., 75(17), 2003, 4441-4451.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 275.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 56.6±6.0 kJ/mol
Flash Point: 134.6±16.3 °C
Index of Refraction: 1.440
Molar Refractivity: 31.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.96
ACD/LogD (pH 7.4): -2.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 119.3±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) =  0.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00721  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  13.5 deg C
    BP  (exp database):  274.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.273e+005
       log Kow used: 0.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6641e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-010  atm-m3/mole
   Group Method:   7.73E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.00  (KowWin est)
  Log Kaw used:  -7.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7651
   Biowin2 (Non-Linear Model)     :   0.7943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2537  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0233  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7725
   Biowin6 (MITI Non-Linear Model):   0.8854
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  0.997 Pa (0.00748 mm Hg)
  Log Koa (Koawin est  ): 7.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.01E-006 
       Octanol/air (Koa) model:  9.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  0.000739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8256 E-12 cm3/molecule-sec
      Half-Life =     1.567 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.00 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.641E+006  hours   (3.6E+005 days)
    Half-Life from Model Lake : 9.426E+007  hours   (3.928E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00271         37.6         1000       
   Water     34.1            208          1000       
   Soil      65.9            416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr




                    

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