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Substance Name: 3,3-Dimethyl-2-butanone
RN: 75-97-8
UNII: 3U1AAG3528
InChIKey: PJGSXYOJTGTZAV-UHFFFAOYSA-N

Note

  • A metabolite of soman.

Molecular Formula

  • C6-H12-O

Molecular Weight

  • 100.1598
 
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Names and Synonyms

Name of Substance

  • 3,3-Dimethyl-2-butanone
  • Pinacolone

Synonyms

  • 1,1,1-Trimethylacetone
  • 2,2-Dimethyl-3-butanone
  • 2,2-Dimethylbutanone
  • 2-Butanone, 3,3-dimethyl-
  • 3,3-Dimethyl-2-butanone
  • 3,3-Dimethylbutanone
  • 4-01-00-03310 (Beilstein Handbook Reference)
  • AI3-03075
  • BRN 1209331
  • EINECS 200-920-4
  • HSDB 5210
  • Ketone, t-butyl methyl
  • Ketone, tert-butyl methyl
  • Methyl t-butyl ketone
  • Methyl tert-butyl ketone
  • Methyltert-butyl ketone
  • NSC 935
  • Pinacolin
  • Pinacoline
  • Pinacolone
  • Pinakolin
  • Pinakolin [German]
  • t-Butyl methyl ketone
  • tert-Butyl methyl ketone
  • UNII-3U1AAG3528

Systematic Names

  • 2-Butanone, 3,3-dimethyl-
  • 3,3-Dimethylbutanone

Superlist Name

  • 2-Butanone, 3,3-dimethyl-

Registry Numbers

CAS Registry Number

  • 75-97-8

FDA UNII

  • 3U1AAG3528

System Generated Number

  • 0000075978

Structure Descriptors

InChI

InChI=1S/C6H12O/c1-5(7)6(2,3)4/h1-4H3

InChIKey

PJGSXYOJTGTZAV-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LC50 inhalation 5700mg/m3 (5700mg/m3)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987.
mouse LD50 oral 1625mg/kg (1625mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987.
rabbit LD50 oral 900mg/kg (900mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987.
rat LD50 oral 610mg/kg (610mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -5.25E+01 deg C   EXP
Boiling Point 106.1 deg C   EXP
log P (octanol-water) 1.2 (none)   EXP
Water Solubility 1.90E+04 mg/L 25 EXP
Vapor Pressure 31.5 mm Hg 25 EXP
Henry's Law Constant 2.18E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.21E-12 cm3/molecule-sec 25 EXP

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