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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
- All
- Links to Resources
- Names & Synonyms
- Registry Numbers
- Structure Descriptors
- Toxicity
- Physical Properties
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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-NSmiles
C(CCC(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.