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Substance Name: Hexenyl isobutanoate, (3Z)-
RN: 41519-23-7
UNII: R84N0RD251
InChIKey: OSMAJVWUIUORGC-WAYWQWQTSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C10-H18-O2

Molecular Weight

  • 170.25
 
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Names and Synonyms

Name of Substance

  • Hexenyl isobutanoate, (3Z)-

Synonyms

  • (Z)-2-Methylpropanoic acid 3-hexenyl ester
  • (Z)-3-Hexenyl isobutyrate
  • 3-02-00-00651 (Beilstein Handbook Reference)
  • AI3-33348
  • beta,gamma-Hexenyl isobutanoate
  • BRN 1759547
  • cis-3-Hexenyl isobutyrate
  • EINECS 255-424-0
  • ENT 33348
  • UNII-R84N0RD251

Systematic Names

  • (Z)-Hex-3-enyl isobutyrate
  • Propanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester
  • Propanoic acid, 2-methyl-, (3Z)-3-hexenyl ester
  • Propanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-

Registry Numbers

CAS Registry Number

  • 41519-23-7

FDA UNII

  • R84N0RD251

System Generated Number

  • 0041519237

Structure Descriptors

InChI

InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-

InChIKey

OSMAJVWUIUORGC-WAYWQWQTSA-N

Smiles

CC\C=C/CCOC(=O)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 799, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 799, 1979.