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Substance Name: Isoamyl hexanoate
RN: 2198-61-0
UNII: 694171CHWH
InChIKey: XVSZRAWFCDHCBP-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C11-H22-O2

Molecular Weight

  • 186.293
 
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Names and Synonyms

Name of Substance

  • Isoamyl hexanoate

Synonyms

  • 3-02-00-00727 (Beilstein Handbook Reference)
  • 3-Methylbutyl hexanoate
  • AI3-00573
  • BRN 1760611
  • EINECS 218-600-8
  • FEMA No. 2075
  • Hexanoic acid, 3-methylbutyl ester
  • Hexanoic acid, isopentyl ester
  • Isoamyl caproate
  • Isoamyl hexanoate
  • Isoamyl hexanoate (natural)
  • Isopentyl alcohol, hexanoate
  • Isopentyl caproate
  • Isopentyl hexanoate
  • Isopentyl-n-hexanoate
  • UNII-694171CHWH

Systematic Names

  • Hexanoic acid, 3-methylbutyl ester
  • Hexanoic acid, isopentyl ester
  • Isopentyl hexanoate

Superlist Name

  • Isoamyl hexanoate

Registry Numbers

CAS Registry Number

  • 2198-61-0

FDA UNII

  • 694171CHWH

System Generated Number

  • 0002198610

Structure Descriptors

InChI

1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3

InChIKey

XVSZRAWFCDHCBP-UHFFFAOYSA-N

Smiles

C(OCCC(C)C)(CCCCC)=O

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. 825, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 825, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 225.5 deg C   EXP
log P (octanol-water) 4.230 (none)   EST
Atmospheric OH Rate Constant 1.05E-11 cm3/molecule-sec 25 EST

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