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Substance Name: Isoamyl caprylate
RN: 2035-99-6
UNII: 2EX40079OL
InChIKey: XKWSWANXMRXDES-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C13-H26-O2

Molecular Weight

  • 214.346
 
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Names and Synonyms

Results Name

  • Isoamyl caprylate

Name of Substance

  • Isoamyl octanoate

Synonyms

  • 3-Methylbutyl octanoate
  • 4-02-00-00988 (Beilstein Handbook Reference)
  • AI3-01827
  • BRN 1767760
  • EINECS 218-004-8
  • FEMA No. 2080
  • Isoamyl caprylate
  • Isoamyl octanoate
  • Isoamyl octanoate (natural)
  • Isoamyl octylate
  • Isopentyl alcohol, octanoate
  • Isopentyl octanoate
  • Isopentyl octylate
  • Octanoic acid, 3-methylbutyl ester
  • Octanoic acid, isopentyl ester
  • UNII-2EX40079OL

Systematic Names

  • Isopentyl octanoate
  • Octanoic acid, 3-methylbutyl ester
  • Octanoic acid, isopentyl ester

Superlist Name

  • Isoamyl octanoate

Registry Numbers

CAS Registry Number

  • 2035-99-6

FDA UNII

  • 2EX40079OL

System Generated Number

  • 0002035996

Structure Descriptors

InChI

1S/C13H26O2/c1-4-5-6-7-8-9-13(14)15-11-10-12(2)3/h12H,4-11H2,1-3H3

InChIKey

XKWSWANXMRXDES-UHFFFAOYSA-N

Smiles

O(C(CCCCCCC)=O)CCC(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. 827, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 827, 1979.