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Substance Name: Heptyl acetate
RN: 112-06-1
UNII: 6551B78I5U
InChIKey: ZCZSIDMEHXZRLG-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
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Names and Synonyms

Name of Substance

  • Heptyl acetate

Synonyms

  • 1-Heptyl acetate
  • 4-02-00-00162 (Beilstein Handbook Reference)
  • Acetate C-7
  • Acetic acid, heptyl ester
  • AI3-02072
  • BRN 1752297
  • EINECS 203-932-8
  • FEMA No. 2547
  • Heptanyl acetate
  • Heptyl acetate
  • Heptyl ethanoate
  • n-Heptyl acetate
  • n-Heptyl acetate (natural)
  • n-Heptyl ethanoate
  • NSC 3833
  • UNII-6551B78I5U

Systematic Names

  • Acetic acid, heptyl ester
  • Heptyl acetate

Superlist Name

  • Heptyl acetate

Registry Numbers

CAS Registry Number

  • 112-06-1

FDA UNII

  • 6551B78I5U

Other Registry Number

  • 25360-20-7

System Generated Number

  • 0000112061

Structure Descriptors

InChI

1S/C9H18O2/c1-3-4-5-6-7-8-11-9(2)10/h3-8H2,1-2H3

InChIKey

ZCZSIDMEHXZRLG-UHFFFAOYSA-N

Smiles

C(CCCCC)COC(C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 813, 1974.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 12, Pg. 813, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.02E+01 deg C   EXP
Boiling Point 193 deg C   EXP
log P (octanol-water) 3.320 (none)   EST
Atmospheric OH Rate Constant 8.85E-12 cm3/molecule-sec 25 EST

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