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Substance Name: Levulinic acid
RN: 123-76-2
UNII: RYX5QG61EI
InChIKey: JOOXCMJARBKPKM-UHFFFAOYSA-N

Note

  • Inhibits 5-aminolevulinic acid dehydratase.

Classification Codes

  • Enzyme Inhibitors
  • Skin / Eye Irritant

Molecular Formula

  • C5-H8-O3

Molecular Weight

  • 116.1152
 
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Names and Synonyms

Name of Substance

  • 4-Oxopentanoic acid
  • Levulinic acid
  • Pentanoic acid, 4-oxo

Synonyms

  • 3-Acetylpropionic acid
  • 3-Acetylpropionsaeure
  • 3-Ketobutane-1-carboxylic acid
  • 4-03-00-01560 (Beilstein Handbook Reference)
  • 4-Ketovaleric acid
  • 4-Oxopentanoic acid
  • 4-Oxopentansaeure
  • 4-Oxovaleric acid
  • Acetopropionic acid
  • Acidum laevulinicum
  • AI3-03377
  • beta-Acetylpropionic acid
  • BRN 0506796
  • EINECS 204-649-2
  • FEMA No. 2627
  • gamma-Ketovaleric acid
  • Laevulic acid
  • Laevulinic acid
  • LEVA
  • Levulic acid
  • Levulinic acid
  • Levulinsaeure
  • NSC 3716
  • Pentanoic acid, 4-oxo-
  • Propionic acid, 3-acetyl-
  • UNII-RYX5QG61EI
  • USAF CZ-1
  • Valeric acid, 4-oxo-

Systematic Names

  • 4-Oxovaleric acid
  • Levulinic acid
  • Pentanoic acid, 4-oxo-

Superlist Name

  • Levulinic acid

Registry Numbers

CAS Registry Number

  • 123-76-2

FDA UNII

  • RYX5QG61EI

Related Registry Numbers

  • 19856-23-6 (hydrochloride salt)
  • 591-64-0 (calcium salt)

System Generated Number

  • 0000123762

Structure Descriptors

InChI

1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)

InChIKey

JOOXCMJARBKPKM-UHFFFAOYSA-N

Smiles

C(CCC(O)=O)(C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 450mg/kg (450mg/kg)   National Technical Information Service. Vol. AD607-952,
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 847, 1979.
rat LD50 oral 1850mg/kg (1850mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 847, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 33 deg C   EXP
Boiling Point 245.5 deg C   EXP
pKa Dissociation Constant 4.64 (none) 18 EXP
log P (octanol-water) -0.49 (none)   EXP
Water Solubility 6.75E+05 mg/L 25 EST
Henry's Law Constant 4.89E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.22E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.