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Substance Name: Methyl isovalerate
RN: 556-24-1
UNII: QPS4788198
InChIKey: OQAGVSWESNCJJT-UHFFFAOYSA-N

Molecular Formula

  • C6-H12-O2

Molecular Weight

  • 116.159
 
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Names and Synonyms

Name of Substance

  • Methyl isovalerate

Synonyms

  • 4-02-00-00897 (Beilstein Handbook Reference)
  • BRN 1699922
  • Butanoic acid, 3-methyl-, methyl ester
  • EINECS 209-117-3
  • FEMA No. 2753
  • Isovaleric acid, methyl ester
  • Methyl 3-methylbutanoate
  • Methyl 3-methylbutyrate
  • Methyl isopentanoate
  • Methyl isovalerate
  • Methyl isovalerate (natural)
  • Methyl isovalerianate
  • UNII-QPS4788198

Systematic Names

  • Butanoic acid, 3-methyl-, methyl ester
  • Isovaleric acid, methyl ester
  • Methyl isovalerate

Superlist Names

  • Methyl isovalerate
  • Methyl isovalerate [UN2400] [Flammable liquid]
  • UN2400

Registry Numbers

CAS Registry Number

  • 556-24-1

FDA UNII

  • QPS4788198

System Generated Number

  • 0000556241

Structure Descriptors

InChI

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

InChIKey

OQAGVSWESNCJJT-UHFFFAOYSA-N

Smiles

C(CC(C)C)(OC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LC50 inhalation 18800mg/m3 (18800mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 51(5), Pg. 61, 1986.
mouse LC50 inhalation 20250mg/m3/2H (20250mg/m3)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 84, 1982.
rabbit LD50 oral 5693mg/kg (5693mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 116.5 deg C   EXP
log P (octanol-water) 1.82 (none)   EXP
Water Solubility 2890 mg/L 25 EST
Vapor Pressure 14 mm Hg 20 EXP
Henry's Law Constant 4.10E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 3.29E-12 cm3/molecule-sec 25 EST

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