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Substance Name: Diisobutyl ketone
RN: 108-83-8
UNII: V52W30H1BU
InChIKey: PTTPXKJBFFKCEK-UHFFFAOYSA-N

Molecular Formula

  • C9-H18-O

Molecular Weight

  • 142.2402
 

Classification Codes

Classification Codes

  • Human Data
  • Skin / Eye Irritant

Superlist Classification Codes

  • TWA (25 ppm)
  • TWA 50 ppm (290 mg/m3)

Names and Synonyms

Name of Substance

  • Diisobutyl ketone

Synonyms

  • 2,6-Dimethyl-4-heptanone (natural)
  • 2,6-Dimethyl-heptan-4-on
  • 2,6-Dimethyl-heptan-4-on [Dutch, German]
  • 2,6-Dimethyl-heptan-4-on [Dutch,German]
  • 2,6-Dimethylheptan-4-one
  • 2,6-Dimethylheptanone
  • 2,6-Dimetil-eptan-4-one
  • 2,6-Dimetil-eptan-4-one [Italian]
  • 4-01-00-03360 (Beilstein Handbook Reference)
  • 4-Heptanone, 2,6-dimethyl-
  • AI3-11270
  • BRN 1743163
  • Caswell No. 355B
  • CCRIS 6233
  • Di-isobutylcetone
  • Di-isobutylcetone [French]
  • DIBK
  • Diisobutilchetone
  • Diisobutilchetone [Italian]
  • Diisobutyl ketone
  • Diisobutylketon
  • Diisobutylketon [Dutch, German]
  • EC 203-620-1
  • EINECS 203-620-1
  • FEMA No. 3537
  • HSDB 527
  • Isobutyl ketone
  • Isovalerone
  • NSC 15136
  • s-Diisopropylacetone
  • sec-Diisopropyl acetone
  • sym-Diisopropylacetone
  • UNII-V52W30H1BU
  • Valerone

Systematic Names

  • 2,6-Dimethylheptan-4-one
  • 4-Heptanone, 2,6-dimethyl-
  • Diisobutyl ketone

Superlist Names

  • 2,6-Dimethyl-4-heptanone
  • 4-Heptanone, 2,6-dimethyl-
  • Diisobutyl ketone
  • Diisobutyl ketone [UN1157] [Flammable liquid]
  • Heptanone, 2,6-dimethyl-, 4-
  • UN1157

Registry Numbers

CAS Registry Number

  • 108-83-8

FDA UNII

  • V52W30H1BU

Other Registry Number

  • 958635-42-2

System Generated Number

  • 0000108838

Structure Descriptors

InChI

1S/C9H18O/c1-7(2)5-9(10)6-8(3)4/h7-8H,5-6H2,1-4H3

InChIKey

PTTPXKJBFFKCEK-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
human TCLo inhalation 50ppm (50ppm) SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE

BEHAVIORAL: HEADACHE

GASTROINTESTINAL: NAUSEA OR VOMITING
Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.
mouse LD50 oral 1416mg/kg (1416mg/kg)   Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.
rabbit LD50 skin 16gm/kg (16000mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.
rat LCLo inhalation 2000ppm/4H (2000ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.
rat LD50 oral 5750mg/kg (5750mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 1, Pg. 23, 1974.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.15E+01 deg C   EXP
Boiling Point 169.4 deg C   EXP
log P (octanol-water) 2.560 (none)   EST
Water Solubility 2640 mg/L 24 EXP
Vapor Pressure 1.65 mm Hg 25 EXP
Henry's Law Constant 1.17E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.75E-11 cm3/molecule-sec 25 EXP

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