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Substance Name: 3,5,5-Trimethylhexyl acetate
RN: 58430-94-7
UNII: 9HMD71U17Z
InChIKey: DGKXDLCVQSQVBC-UHFFFAOYSA-N

Molecular Formula

  • C11-H22-O2

Molecular Weight

  • 186.293
 
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Names and Synonyms

Name of Substance

  • 3,5,5-Trimethylhexyl acetate

Synonyms

  • 1-Hexanol, 3,5,5-trimethyl-, acetate
  • 3,5,5-Trimethyl-1-hexanol acetate
  • 3,5,5-Trimethyl-1-hexanol, acetate
  • 3,5,5-Trimethylhexan-1-ol acetate
  • 3,5,5-Trimethylhexyl acetate
  • 4-02-00-00168 (Beilstein Handbook Reference)
  • BRN 1758391
  • EC 261-245-9
  • EINECS 261-245-9
  • Isononyl acetate
  • Nonanyl acetate
  • UNII-9HMD71U17Z

Systematic Names

  • 1-Hexanol, 3,5,5-trimethyl-, 1-acetate
  • 1-Hexanol, 3,5,5-trimethyl-, acetate
  • 3,5,5-Trimethylhexyl acetate
  • Acetic acid, 3,5,5-trimethylhexyl ester

Registry Numbers

CAS Registry Number

  • 58430-94-7

FDA UNII

  • 9HMD71U17Z

System Generated Number

  • 0058430947

Structure Descriptors

InChI

InChI=1S/C11H22O2/c1-9(8-11(3,4)5)6-7-13-10(2)12/h9H,6-8H2,1-5H3

InChIKey

DGKXDLCVQSQVBC-UHFFFAOYSA-N

Smiles

CC(CCOC(=O)C)CC(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. 12, Pg. 1009, 1974.
rat LD50 oral 4250mg/kg (4250mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 1009, 1974.