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Substance Name: Isobutyl isovalerate
RN: 589-59-3
UNII: 6VCJ0UB168
InChIKey: KEBDNKNVCHQIJU-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
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Names and Synonyms

Name of Substance

  • Isobutyl isovalerate

Synonyms

  • 2-Methylpropyl 3-methylbutanoate
  • 2-Methylpropyl 3-methylbutyrate
  • 2-Methylpropyl isovalerate
  • 4-02-00-00898 (Beilstein Handbook Reference)
  • AI3-33586
  • BRN 1702649
  • Butanoic acid, 3-methyl-, 2-methylpropyl ester
  • EINECS 209-653-8
  • FEMA No. 3369
  • Isobutyl 3-methylpropanoate
  • Isobutyl isopentanoate
  • Isobutyl isovalerate
  • Isobutyl isovalerate (natural)
  • Isovaleric acid, isobutyl ester
  • NSC 6993
  • UNII-6VCJ0UB168

Systematic Names

  • Butanoic acid, 3-methyl-, 2-methylpropyl ester
  • Isobutyl isovalerate
  • Isovaleric acid, isobutyl ester

Superlist Name

  • Isobutyl isovalerate

Registry Numbers

CAS Registry Number

  • 589-59-3

FDA UNII

  • 6VCJ0UB168

System Generated Number

  • 0000589593

Structure Descriptors

InChI

1S/C9H18O2/c1-7(2)5-9(10)11-6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

KEBDNKNVCHQIJU-UHFFFAOYSA-N

Smiles

C(OCC(C)C)(CC(C)C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 7755mg/kg (7755mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 725, 1982.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 725, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 168.5 deg C   EXP
log P (octanol-water) 3.170 (none)   EST
Water Solubility 136 mg/L 25 EST
Vapor Pressure 1.84 mm Hg 25 EXP
Henry's Law Constant 9.60E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.64E-12 cm3/molecule-sec 25 EST

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