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Substance Name: Heptyl butyrate
RN: 5870-93-9
UNII: 6YF38H29F1
InChIKey: JPQHLIYIQARLQM-UHFFFAOYSA-N

Molecular Formula

  • C11-H22-O2

Molecular Weight

  • 186.293
 
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Names and Synonyms

Name of Substance

  • Heptyl butyrate

Synonyms

  • 4-02-00-00791 (Beilstein Handbook Reference)
  • AI3-21505
  • BRN 1760253
  • Butanoic acid, heptyl ester
  • Butyric acid, heptyl ester
  • EINECS 227-526-5
  • FEMA No. 2549
  • Heptyl butanoate
  • Heptyl butyrate
  • UNII-6YF38H29F1

Systematic Names

  • Butanoic acid, heptyl ester
  • Heptyl butyrate

Superlist Names

  • Butyric acid, heptyl ester
  • Heptyl butyrate

Registry Numbers

CAS Registry Number

  • 5870-93-9

FDA UNII

  • 6YF38H29F1

System Generated Number

  • 0005870939

Structure Descriptors

InChI

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

InChIKey

JPQHLIYIQARLQM-UHFFFAOYSA-N

Smiles

CCCCCCCOC(CCC)=O

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. 333, 1988.
rat LDLo oral 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 26, Pg. 333, 1988.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.75E+01 deg C   EXP
Boiling Point 225.8 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.