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Substance Name: Ethyl isovalerate
RN: 108-64-5
UNII: 9ZZ5597636
InChIKey: PPXUHEORWJQRHJ-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C7-H14-O2

Molecular Weight

  • 130.186
 
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Names and Synonyms

Name of Substance

  • Ethyl isovalerate

Synonyms

  • 3-Methylbutyric acid ethyl ester
  • 4-02-00-00898 (Beilstein Handbook Reference)
  • AI3-21996
  • BRN 1744677
  • Butanoic acid, 3-methyl-, ethyl ester
  • Butyric acid, 3-methyl-, ethyl ester
  • CCRIS 1345
  • EINECS 203-602-3
  • Ethyl 3-methylbutanoate
  • Ethyl 3-methylbutyrate
  • Ethyl beta-methylbutyrate
  • Ethyl isopentanoate
  • Ethyl isovalerate
  • Ethyl isovalerate (natural)
  • Ethyl isovalerianate
  • FEMA No. 2463
  • Isovaleric acid, ethyl ester
  • NSC 8869
  • UNII-9ZZ5597636

Systematic Names

  • Butanoic acid, 3-methyl-, ethyl ester
  • Butyric acid, 3-methyl-, ethyl ester (6CI,7CI,8CI)
  • Ethyl isovalerate
  • Isovaleric acid, ethyl ester

Superlist Name

  • Ethyl isovalerate

Registry Numbers

CAS Registry Number

  • 108-64-5

FDA UNII

  • 9ZZ5597636

Other Registry Number

  • 117442-70-3

System Generated Number

  • 0000108645

Structure Descriptors

InChI

InChI=1S/C7H14O2/c1-4-9-7(8)5-6(2)3/h6H,4-5H2,1-3H3

InChIKey

PPXUHEORWJQRHJ-UHFFFAOYSA-N

Smiles

CCOC(=O)CC(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 7031mg/kg (7031mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rat LD50 intraperitoneal 1200mg/kg (1200mg/kg)   Food and Cosmetics Toxicology. Vol. 16, Pg. 743, 1978.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -9.93E+01 deg C   EXP
Boiling Point 135 deg C   EXP
log P (octanol-water) 2.260 (none)   EST
Water Solubility 2000 mg/L 20 EXP
Vapor Pressure 8.3 mm Hg 25 EXP
Henry's Law Constant 7.11E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.74E-12 cm3/molecule-sec 25 EST

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