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Substance Name: 2-Methylvaleric acid
RN: 97-61-0
UNII: 26A19CG6J9
InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C6-H12-O2

Molecular Weight

  • 116.159
 
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Names and Synonyms

Name of Substance

  • 2-Methylvaleric acid

Synonyms

  • 2-Methylpentanoic acid
  • 2-Methylvaleric acid
  • 2-Pentanecarboxylic acid
  • 4-02-00-00942 (Beilstein Handbook Reference)
  • AI3-26042
  • alpha-Methylvaleric acid
  • BRN 1720655
  • EC 202-594-9
  • EINECS 202-594-9
  • FEMA No. 2754
  • Kyselina 2-methylvalerova
  • Kyselina 2-methylvalerova [Czech]
  • Methylpropylacetic acid
  • NSC 8406
  • Pentanoic acid, 2-methyl-
  • UNII-26A19CG6J9
  • Valeric acid, 2-methyl-

Systematic Names

  • 2-Methylvaleric acid
  • Pentanoic acid, 2-methyl-
  • Valeric acid, 2-methyl-

Superlist Name

  • 2-Methylpentanoic acid

Registry Numbers

CAS Registry Number

  • 97-61-0

FDA UNII

  • 26A19CG6J9

Other Registry Number

  • 22160-39-0

System Generated Number

  • 0000097610

Structure Descriptors

InChI

1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)

InChIKey

OVBFMEVBMNZIBR-UHFFFAOYSA-N

Smiles

C([C@@H](C(O)=O)C)CC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 2500mg/kg (2500mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 763, 1982.
rat LD50 oral 2040mg/kg (2040mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 10, Pg. 61, 1954.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 196.5 deg C   EXP
pKa Dissociation Constant 4.79 (none) 18 EXP
log P (octanol-water) 1.8 (none)   EXP
Water Solubility 1.50E+04 mg/L 20 EXP
Vapor Pressure 0.445 mm Hg 25 EST
Henry's Law Constant 1.70E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.21E-12 cm3/molecule-sec 25 EST

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