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Substance Name: 5-Methyl-2,3-hexanedione
RN: 13706-86-0
UNII: ZI95KZ32L4
InChIKey: PQCLJXVUAWLNSV-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C7-H12-O2

Molecular Weight

  • 128.1698
 
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Names and Synonyms

Name of Substance

  • 5-Methyl-2,3-hexanedione

Synonyms

  • 2,3-Hexanedione, 5-methyl-
  • 2-Methylhexa-4,5-dione
  • 4-01-00-03701 (Beilstein Handbook Reference)
  • 5-Methyl-2,3-hexanedione
  • Acetyl isopentanoyl
  • Acetyl isovaleryl
  • Acetylisopentanoyl
  • BRN 1745751
  • EINECS 237-241-8
  • FEMA No. 3190
  • UNII-ZI95KZ32L4

Systematic Names

  • 2,3-Hexanedione, 5-methyl-
  • 5-Methylhexane-2,3-dione

Superlist Name

  • 5-Methyl-2,3-hexanedione

Registry Numbers

CAS Registry Number

  • 13706-86-0

FDA UNII

  • ZI95KZ32L4

System Generated Number

  • 0013706860

Structure Descriptors

InChI

1S/C7H12O2/c1-5(2)4-7(9)6(3)8/h5H,4H2,1-3H3

InChIKey

PQCLJXVUAWLNSV-UHFFFAOYSA-N

Smiles

CC(C)CC(=O)C(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 637, 1982.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 138 deg C   EXP
log P (octanol-water) 0.060 (none)   EST
Atmospheric OH Rate Constant 8.86E-12 cm3/molecule-sec 25 EST

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