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Substance Name: n-Hexyl acetate
RN: 142-92-7
UNII: 7U7KU3MWT0
InChIKey: AOGQPLXWSUTHQB-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H16-O2

Molecular Weight

  • 144.212
 
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Names and Synonyms

Name of Substance

  • n-Hexyl acetate

Synonyms

  • 1-Hexyl acetate
  • 4-02-00-00159 (Beilstein Handbook Reference)
  • Acetic acid, hexyl ester
  • AI3-28569
  • BRN 1747138
  • EC 205-572-7
  • EINECS 205-572-7
  • FEMA No. 2565
  • Hexyl acetate
  • Hexyl acetate (natural)
  • Hexyl alcohol, acetate
  • Hexyl ethanoate
  • Hexylester kyseliny octove
  • Hexylester kyseliny octove [Czech]
  • HSDB 5641
  • l-Hexyl acetate
  • n-Hexyl acetate
  • n-Hexyl ethanoate
  • NSC 7323
  • UNII-7U7KU3MWT0

Systematic Names

  • Acetic acid, hexyl ester
  • Hexyl acetate

Superlist Names

  • Hexyl acetate
  • n-Hexyl acetate

Registry Numbers

CAS Registry Number

  • 142-92-7

FDA UNII

  • 7U7KU3MWT0

System Generated Number

  • 0000142927

Structure Descriptors

InChI

1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3

InChIKey

AOGQPLXWSUTHQB-UHFFFAOYSA-N

Smiles

C(CCCCC)OC(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. 913, 1974.
rat LD50 oral 41500uL/kg (41.5mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -8.09E+01 deg C   EXP
Boiling Point 171.5 deg C   EXP
log P (octanol-water) 2.830 (none)   EST
Water Solubility 511 mg/L 25 EXP
Vapor Pressure 1.32 mm Hg 25 EXP
Henry's Law Constant 5.30E-04 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 7.44E-12 cm3/molecule-sec 25 EST

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