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Substance Name: Phenethyl isovalerate
RN: 140-26-1
UNII: K86JE60K0L
InChIKey: JIMGVOCOYZFDKB-UHFFFAOYSA-N

Note

  • A fragrance component.

Molecular Formula

  • C13-H18-O2

Molecular Weight

  • 206.283
 
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Names and Synonyms

Name of Substance

  • Phenethyl isovalerate

Synonyms

  • 2-Phenylethyl 3-methylbutanoate
  • 2-Phenylethyl 3-methylbutirate
  • 2-Phenylethyl isovalerate
  • 4-06-00-03074 (Beilstein Handbook Reference)
  • AI3-30606
  • Benzylcarbinyl 3-methylbutanoate
  • Benzylcarbinyl isopentanoate
  • Benzylcarbinyl isovalerate
  • BRN 2504902
  • Butanoic acid, 3-methyl-, 2-phenylethyl ester
  • EINECS 205-406-3
  • FEMA No. 2871
  • Isovaleric acid, phenethyl ester
  • NSC 21899
  • Phenethyl 3-methylbutyrate
  • Phenethyl isovalerate
  • Phenethyl isovalerate (natural)
  • Phenethyl isovalerianate
  • Phenylethyl 3-methylbutyrate
  • Phenylethyl isovalerate
  • UNII-K86JE60K0L

Systematic Names

  • Butanoic acid, 3-methyl-, 2-phenylethyl ester
  • Isovaleric acid, phenethyl ester
  • Phenethyl isovalerate

Superlist Name

  • Phenethyl isovalerate

Registry Numbers

CAS Registry Number

  • 140-26-1

FDA UNII

  • K86JE60K0L

System Generated Number

  • 0000140261

Structure Descriptors

InChI

1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3

InChIKey

JIMGVOCOYZFDKB-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 6220mg/kg (6220mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
mouse LD50 oral 6220mg/kg (6220mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 961, 1974.
rat LD50 oral 6220mg/kg (6220mg/kg)   Voprosy Pitaniya. Problems of Nutrition. Vol. 33(5), Pg. 48, 1974.