levulinic acid
 
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IUPAC name :4-oxopentanoic acid
InChI :InChI=1/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)/f/h7H
InChIKey :JOOXCMJARBKPKM-QDQILVOLCJ
SMILES :CC(=O)CCC(=O)O
(EINECS) number :204-649-2
cas number :123-76-2
beilstein number :0506796
fema number :2627
coe number :23
jecfa number :606
fl. number :08.023
molar refractivity :26.80 ± 0.3 cm3
parachor :257.9 ± 4.0 cm3
index of refraction :1.434 ± 0.02
surface tension :39.6 ± 3.0 dyne/cm
density :1.129 ± 0.06 g/cm3
polarizability :10.62 ± 0.5 10-24cm3
xlogp : -0.40
molecular weight : 116.1152200
formula :C5 H8 O3
BioActivity Analysis :70155
 
 
fda reg :172.515 h. number :unspecified
organoleptics : 
odor type :caramellic
odor strength :medium
odor description :
at 100.00 %.  
sweet guaiacol creamy acidic vanillin caramel
taste description³ :at 70.00 ppm.  
Acidic, sweet, creamy and slight dairy
substantivity :400  Hour(s)
properties : 
appearence :yellow to brown clear liquid
assay : 97.00 - 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :1.13600 - 1.14200 @ 25.00 °C.
pounds per gallon - calc. : 9.453 to 9.503
refractive index :1.44000 - 1.44500 @ 20.00 °C.
melting point : 30.00 - 33.00 °C. @ 760.00 mm Hg
boiling point : 245.00 - 246.00 °C. @ 760.00 mm Hg
logp : -0.49
safety : 
Oral Toxicity(LD50) : Oral-Rat    1850.00  mg/kg    (Moreno, 1977j)
Dermal Toxicity(LD50) : Skin-Rabbit  >5.00  gm/kg    
Maximised Survey-derived Daily Intakes (MSDI) :190.00 (μg/capita/day)
  
flash point ( Deg. F. ) : 280.00  °F.  TCC  ( 137.78 °C. )
  
recommendation for levulinic acid usage levels up to :
 not for fragrance use.
  
recommendation for levulinic acid usage levels up to :
  70.0000 ppm in the flavor.
  
safety links : 
(EINECS) number :204-649-2
rtecs :OI1575000 for 123-76-2
chemidplus :000123762
epa-srs :123-76-2
dtp/nci :3716
  
other : 
 
references : 
pubchem :173312
NIST Chemistry WebBook :570494075
  
reference : Mosciano, Gerard P&F 14, No. 6, 47, (1989)³
synonyms :
 acetopropionic acid
3-acetyl propionic acid
beta-acetyl propionic acid
3-acetyl propionsaeure
 acidum laevulinicum
3-ketobutane-1-carboxylic acid
 laevulic acid
 laevulinic acid
 levulic acid
 levulinic acid
4-oxopentanoic acid
gamma-oxopentanoic acid
4-ketovaleric acid
4-oxovaleric acid
gamma-ketovaleric acid
soluble in :
 alcohol
 oils
 water, 675000 mg/L @ 25C
insoluble in :
 paraffin oil
(odor and/or flavor) used in :
 butterscotch
 caramel
 maple
 sugar brown sugar
natural occurrence in :
bread wheat bread
papaya



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