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Substance Name: Acetoin
RN: 513-86-0
UNII: BG4D34CO2H
InChIKey: ROWKJAVDOGWPAT-UHFFFAOYSA-N

Note

  • A product of fermentation. It is a component of the butanediol cycle in microorganisms. In mammals it is oxidized to carbon dioxide.

Molecular Formula

  • C4-H8-O2

Molecular Weight

  • 88.1052
 

Classification Codes

  • Natural Product
  • Reproductive Effect
  • Skin / Eye Irritant
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Names and Synonyms

Name of Substance

  • Acetoin

MeSH Heading

  • Acetoin

Synonyms

  • 1-Hydroxyethyl methyl ketone
  • 2,3-Butanolone
  • 2-01-00-00870 (Beilstein Handbook Reference)
  • 2-Butanone, 3-hydroxy-
  • 2-Hydroxy-3-butanone
  • 3-Hydroxy-2-butanone
  • Acethoin
  • Acetoin
  • Acetoin (natural)
  • Acetyl methyl carbinol
  • Acetylmethylcarbinol
  • AI3-03314
  • BRN 0385636
  • CCRIS 2918
  • Dimethylketol
  • EINECS 208-174-1
  • FEMA No. 2008
  • gamma-Hydroxy-beta-oxobutane
  • HSDB 974
  • Methanol, acetylmethyl-
  • NSC 7609
  • UNII-BG4D34CO2H

Systematic Names

  • 2-Butanone, 3-hydroxy-
  • Acetoin
  • Butan-2-ol-3-one

Superlist Names

  • Acetoin
  • Acetyl methyl carbinol
  • Acetyl methyl carbinol [UN2621] [Flammable liquid]
  • UN2621

Registry Numbers

CAS Registry Number

  • 513-86-0

FDA UNII

  • BG4D34CO2H

Other Registry Number

  • 52217-02-4

System Generated Number

  • 0000513860

Structure Descriptors

InChI

1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3

InChIKey

ROWKJAVDOGWPAT-UHFFFAOYSA-N

Smiles

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 Cosmetics Toxicology. Vol. 17, Pg. 509, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 509, 1979.
rat LDLo subcutaneous 14gm/kg (14000mg/kg) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Food and Cosmetics Toxicology. Vol. 17, Pg. 509, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 15 deg C   EXP
Boiling Point 143 deg C   EXP
log P (octanol-water) -0.360 (none)   EST
Water Solubility 1.00E+06 mg/L 20 EXP
Vapor Pressure 2.690 mm Hg 25 EST
Henry's Law Constant 1.03E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.03E-11 cm3/molecule-sec 23 EXP

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