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Substance Name: Hexyl octanoate
RN: 1117-55-1
UNII: GU3S7YK802
InChIKey: PBGWNXWNCSSXCO-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C14-H28-O2

Molecular Weight

  • 228.373
 
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Names and Synonyms

Name of Substance

  • Hexyl octanoate

Synonyms

  • 3-02-00-00794 (Beilstein Handbook Reference)
  • AI3-33727
  • BRN 1769635
  • EINECS 214-247-9
  • FEMA No. 2575
  • Hexyl caprylate
  • Hexyl octanoate
  • Hexyl octanoate (natural)
  • Hexyl octylate
  • n-Hexyl caprylate
  • Octanoic acid, hexyl ester
  • UNII-GU3S7YK802

Systematic Names

  • Hexyl octanoate
  • Octanoic acid, hexyl ester

Superlist Name

  • Hexyl octanoate

Registry Numbers

CAS Registry Number

  • 1117-55-1

FDA UNII

  • GU3S7YK802

System Generated Number

  • 0001117551

Structure Descriptors

InChI

1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3

InChIKey

PBGWNXWNCSSXCO-UHFFFAOYSA-N

Smiles

C(CCCCCCC)(OCCCCCC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 713, 1982.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 713, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -3.06E+01 deg C   EXP
Boiling Point 277.4 deg C   EXP
log P (octanol-water) 5.780 (none)   EST
Atmospheric OH Rate Constant 1.47E-11 cm3/molecule-sec 25 EST

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