Skip Navigation
ChemIDplus A TOXNET DATABASE Lite•Browse•Advanced

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
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

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

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

InChIKey

PJGSXYOJTGTZAV-UHFFFAOYSA-N

Smiles

C(C(=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.