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Substance Name: Isovaleric acid
RN: 503-74-2
UNII: 1BR7X184L5
InChIKey: GWYFCOCPABKNJV-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H10-O2

Molecular Weight

  • 102.132
 
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Names and Synonyms

Name of Substance

  • Isovaleric acid

Synonyms

  • 3-Methylbutanoic acid
  • 3-Methylbutyrate
  • 3-Methylbutyric acid
  • 4-02-00-00895 (Beilstein Handbook Reference)
  • Acetic acid, isopropyl-
  • AI3-24132
  • beta-Methylbutyric acid
  • BRN 1098522
  • Butanoic acid, 3-methyl-
  • Butyric acid, 3-methyl-
  • Delphinic acid
  • EC 207-975-3
  • EINECS 207-975-3
  • FEMA No. 3102
  • FEMA Number: 3102
  • HSDB 629
  • Isobutyl formic acid
  • Isobutylformic acid
  • Isopentanoic acid
  • Isopropylacetic acid
  • Isovalerianic
  • Isovalerianic acid
  • Isovaleric acid
  • Isovaleric acid (natural)
  • Kyselina isovalerova
  • Kyselina isovalerova [Czech]
  • NSC 62783
  • UNII-1BR7X184L5

Systematic Names

  • 3-Methylbutanoic acid
  • Butanoic acid, 3-methyl-
  • Isovaleric acid

Superlist Names

  • Isopentanoic acid
  • Isovaleric acid

Registry Numbers

CAS Registry Number

  • 503-74-2

FDA UNII

  • 1BR7X184L5

System Generated Number

  • 0000503742

Structure Descriptors

InChI

InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

InChIKey

GWYFCOCPABKNJV-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1120mg/kg (1120mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Acta Pharmacologica et Toxicologica. Vol. 18, Pg. 141, 1961.
rabbit LD50 skin 310uL/kg (0.31mL/kg)   Union Carbide Data Sheet. Vol. 1/31/1972,
rat LD50 oral 2mL/kg (2mL/kg)   Union Carbide Data Sheet. Vol. 1/31/1972,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.93E+01 deg C   EXP
Boiling Point 176.5 deg C   EXP
pKa Dissociation Constant 4.77 (none) 20 EXP
log P (octanol-water) 1.16 (none)   EXP
Water Solubility 4.07E+04 mg/L 20 EXP
Vapor Pressure 0.44 mm Hg 25 EXP
Henry's Law Constant 8.33E-07 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 4.10E-12 cm3/molecule-sec 25 EST

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