ChemSpider 2D Image | Levulinic acid | C5H8O3

Levulinic acid

  • Molecular FormulaC5H8O3
  • Average mass116.115 Da
  • Monoisotopic mass116.047340 Da
  • ChemSpider ID11091

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

4-Oxopentanoic acid [ACD/IUPAC Name]
4-Oxopentansäure [German] [ACD/IUPAC Name]
Acide 4-oxopentanoïque [French] [ACD/IUPAC Name]
antithermin
b-Acetylpropionic Acid
g-Ketovaleric acid
laevulic acid
LAEVULINIC ACID
Levulic acid
Levulinic acid [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-03377 [DBID]
AIDS017682 [DBID]
AIDS-017682 [DBID]
BRN 0506796 [DBID]
FEMA No. 2627 [DBID]
LMFA01060006 [DBID]
MFCD00002796 [DBID]
NSC 3716 [DBID]
NSC3716 [DBID]
NSC408936 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      yellow to brown liquid which may congeal; with mild caramellic odour Food and Agriculture Organization of the United Nations 4-Oxovaleric acid
    • Safety:

      22-34 Alfa Aesar A10813
      26-36/37/39-45 Alfa Aesar A10813
      8 Alfa Aesar A10813
      Danger Alfa Aesar A10813
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10813
      H314-H302 Alfa Aesar A10813
      IRRITANT Matrix Scientific 076145
      P280-P305+P351+P338-P309-P310 Alfa Aesar A10813
      Xn Abblis Chemicals AB1002583
  • Gas Chromatography
    • Retention Index (Kovats):

      1011 (estimated with error: 89) NIST Spectra mainlib_1979, replib_157392, replib_197178, replib_364085, replib_228406
    • Retention Index (Normal Alkane):

      1065.8 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; Start time: 3 min; CAS no: 123762; Active phase: DB-Petro 100; Carrier gas: He; Phase thickness: 0.5 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
      1053.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 10 min; Start time: 0.5 min; CAS no: 123762; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Guillen, M.D.; Manzanos, M.J., Study of the volatile composition of an aqueous oak smoke preparation, Food Chem., 79, 2002, 283-292.) NIST Spectra nist ri
      2317 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 123762; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Prososki, R.A.; Etzel, M.R.; Rankin, S.A., Solvent type affects the number, distribution, and relative quantities of volatile compounds found in sweet whey powder, J. Dairy Sci., 90, 2007, 523-531.) NIST Spectra nist ri
      2325.3 (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: 123762; 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
      2312 (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: 40 C; End T: 200 C; CAS no: 123762; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Wei, A.; Mura, K.; Shibamoto, T., Antioxidative activity of volatile chemicals extracted from beer, J. Agric. Food Chem., 49, 2001, 4097-4101.) NIST Spectra nist ri
      2340 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 60 min; Start time: 30 min; CAS no: 123762; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Buttery, R.G.; Ling, L.C.; Teranishi, R.; Mon, T.R., Insect attractants: volatiles of hydrolizyed protein insect baits, J. Agric. Food Chem., 31, 1983, 689-692.) NIST Spectra nist ri
      2329.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 6 ft; Column type: Packed; Heat rate: 5 K/min; Start T: 70 C; End T: 180 C; CAS no: 123762; Active phase: Carbowax 20M-TPA; Carrier gas: He; Substrate: Gas Chrom P (60-80 mesh); Data type: Normal alkane RI; Authors: Fiddler, W.; Doerr, R.C.; Wasserman, A.E., Composition of an ether-soluble fraction of a liquid smoke solution, J. Agric. Food Chem., 18(2), 1970, 310-312.) 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: 242.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 52.8±6.0 kJ/mol
Flash Point: 137.8±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 26.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.52
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 54 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 102.8±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) =  -0.49
    Log Kow (Exper. database match) =  -0.49
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0284  (Modified Grain method)
    MP  (exp database):  33 deg C
    BP  (exp database):  245.5 deg C
    VP  (exp database):  1.12E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00134 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.746e+005
       log Kow used: -0.49 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   4.89E-010  atm-m3/mole
   Group Method:   5.48E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.432E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.49  (exp database)
  Log Kaw used:  -7.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7718
   Biowin2 (Non-Linear Model)     :   0.8249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2847  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0436  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7648
   Biowin6 (MITI Non-Linear Model):   0.8829
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 7.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  3.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.000318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2156 E-12 cm3/molecule-sec
      Half-Life =     2.537 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (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: -0.49 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.151E+007  hours   (4.797E+005 days)
    Half-Life from Model Lake : 1.256E+008  hours   (5.233E+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       0.00193         60.9         1000       
   Water     34.3            208          1000       
   Soil      65.6            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 388 hr




                    

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