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Substance Name: Propyl octanoate
RN: 624-13-5
UNII: VU5LA9XGW7
InChIKey: IDHBLVYDNJDWNO-UHFFFAOYSA-N

Molecular Formula

  • C11-H22-O2

Molecular Weight

  • 186.293
 
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Names and Synonyms

Name of Substance

  • Propyl octanoate

Synonyms

  • 4-02-00-00987 (Beilstein Handbook Reference)
  • AI3-30979
  • BRN 1759126
  • EINECS 210-830-7
  • NSC 23736
  • Propyl caprylate
  • Propyl octanoate
  • UNII-VU5LA9XGW7

Systematic Names

  • Octanoic acid, propyl ester
  • Propyl octanoate

Registry Numbers

CAS Registry Number

  • 624-13-5

FDA UNII

  • VU5LA9XGW7

System Generated Number

  • 0000624135

Structure Descriptors

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h3-10H2,1-2H3

InChIKey

IDHBLVYDNJDWNO-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 403, 1988.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 403, 1988.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.62E+01 deg C   EXP
Boiling Point 226.4 deg C   EXP
log P (octanol-water) 4.300 (none)   EST
Atmospheric OH Rate Constant 1.05E-11 cm3/molecule-sec 25 EST

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