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Substance Name: Benzyl isovalerate
RN: 103-38-8
UNII: 87UKH01DMA
InChIKey: HVJKZICIMIWFCP-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C12-H16-O2

Molecular Weight

  • 192.2564
 
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Names and Synonyms

Results Name

  • Benzyl isovalerate

Name of Substance

  • Benzyl isovalerate

Synonyms

  • 4-06-00-02266 (Beilstein Handbook Reference)
  • AI3-02953
  • Benzyl 3-methyl butyrate
  • Benzyl 3-methylbutanoate
  • Benzyl 3-methylbutyrate
  • Benzyl isopentanoate
  • Benzyl isovalerate
  • Benzyl isovalerate (natural)
  • Benzyl isovalerianate
  • BRN 2503435
  • Butanoic acid, 3-methyl-, phenylethyl ester
  • Butanoic acid, 3-methyl-, phenylmethyl ester
  • EINECS 203-106-7
  • FEMA No. 2152
  • Isopentanoic acid, phenylmethyl ester
  • Isopropyl acetic acid, benzyl ester
  • Isovaleric acid, benzyl ester
  • NSC 46124
  • Phenylmethyl 3-methylbutanoate
  • UNII-87UKH01DMA

Systematic Names

  • Benzyl isovalerate
  • Butanoic acid, 3-methyl-, phenylmethyl ester
  • Isovaleric acid, benzyl ester

Superlist Name

  • Benzyl isovalerate

Registry Numbers

CAS Registry Number

  • 103-38-8

FDA UNII

  • 87UKH01DMA

System Generated Number

  • 0000103388

Structure Descriptors

InChI

1S/C12H16O2/c1-10(2)8-12(13)14-9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

HVJKZICIMIWFCP-UHFFFAOYSA-N

Smiles

c1(COC(CC(C)C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 829, 1974.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 829, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 245 deg C   EXP
log P (octanol-water) 3.26 (none)   EXP
Water Solubility 78.7 mg/L 25 EST
Vapor Pressure 0.017 mm Hg 25 EST
Henry's Law Constant 3.31E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.42E-12 cm3/molecule-sec 25 EST

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