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Substance Name: 2-Octanone
RN: 111-13-7
UNII: J2G84H29AF
InChIKey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Reproductive Effect
  • Skin / Eye Irritant

Molecular Formula

  • C8-H16-O

Molecular Weight

  • 128.2134
 
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Names and Synonyms

Name of Substance

  • 2-Octanone
  • Hexyl methyl ketone

Synonyms

  • 2-Octanone
  • 2-Octanone (natural)
  • 2-Oxooctane
  • 4-01-00-03339 (Beilstein Handbook Reference)
  • AI3-05617
  • BRN 0635843
  • EINECS 203-837-1
  • FEMA No. 2802
  • FEMA Number 2802
  • Hexyl methyl ketone
  • HSDB 5545
  • Methyl hexyl ketone
  • Methyl n-hexyl ketone
  • n-Hexyl methyl ketone
  • NSC 3712
  • UNII-J2G84H29AF

Systematic Name

  • 2-Octanone

Superlist Name

  • Methyl hexyl ketone

Registry Numbers

CAS Registry Number

  • 111-13-7

FDA UNII

  • J2G84H29AF

System Generated Number

  • 0000111137

Structure Descriptors

InChI

1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3

InChIKey

ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

Smiles

C(CC(=O)C)CCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 800mg/kg (800mg/kg)   "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982.
mouse LD50 oral 3824mg/kg (3824mg/kg)   Toxicology Letters. Vol. 30, Pg. 13, 1986.
mouse LD50 unreported 1600mg/kg (1600mg/kg)   Journal of Medicinal Chemistry. Vol. 19, Pg. 1257, 1976.
rabbit LD50 skin 1337mg/kg (1337mg/kg)   Kodak Company Reports. Vol. #901875,
rat LC50 inhalation > 2132ppm/6H (2132ppm)   Kodak Company Reports. Vol. #901875,
rat LD50 intraperitoneal 800mg/kg (800mg/kg)   "Patty's Industrial Hygiene and Toxicology," 3rd rev. ed., Clayton, G.D., and F.E. Clayton, eds., New York, John Wiley & Sons, Inc., 1978-82. Vol. 3 originally pub. in 1979; pub. as 2n rev. ed. in 1985.Vol. 2C, Pg. 4765, 1982.
rat LD50 oral 3089mg/kg (3089mg/kg)   Kodak Company Reports. Vol. #901875,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.60E+01 deg C   EXP
Boiling Point 172.5 deg C   EXP
log P (octanol-water) 2.37 (none)   EXP
Water Solubility 900 mg/L 20 EXP
Vapor Pressure 1.35 mm Hg 25 EXP
Henry's Law Constant 1.88E-04 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 1.10E-11 cm3/molecule-sec 25 EXP

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