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Substance Name: 5-Methyl-2-octanone
RN: 58654-67-4
UNII: XUT0C28KSI
InChIKey: UPVLGOPSYZTLGB-UHFFFAOYSA-N

Molecular Formula

  • C9-H18-O

Molecular Weight

  • 142.24
 
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Names and Synonyms

Name of Substance

  • 5-Methyl-2-octanone

Synonyms

  • 3-01-00-02890 (Beilstein Handbook Reference)
  • 5-Methyl-2-octanone
  • BRN 1746333
  • EINECS 261-382-4
  • Methyl 3-methylhexyl ketone
  • UNII-XUT0C28KSI

Systematic Names

  • 2-Octanone, 5-methyl-
  • 5-Methyloctan-2-one

Registry Numbers

CAS Registry Number

  • 58654-67-4

FDA UNII

  • XUT0C28KSI

System Generated Number

  • 0058654674

Structure Descriptors

InChI

1S/C9H18O/c1-4-5-8(2)6-7-9(3)10/h8H,4-7H2,1-3H3

InChIKey

UPVLGOPSYZTLGB-UHFFFAOYSA-N

Smiles

C([C@@H](CCC)C)CC(C)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 4807mg/kg (4807mg/kg)   Toxicology Letters. Vol. 30, Pg. 13, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.92 (none)   EXP
Water Solubility 263 mg/L 25 EST
Vapor Pressure 1.900 mm Hg 25 EST
Henry's Law Constant 2.71E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.13E-11 cm3/molecule-sec 25 EST

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