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Substance Name: Diacetyl
RN: 431-03-8
UNII: K324J5K4HM
InChIKey: QSJXEFYPDANLFS-UHFFFAOYSA-N

Note

  • Carrier of aroma of butter, vinegar, coffee, and other foods.

Molecular Formula

  • C4-H6-O2

Molecular Weight

  • 86.0894
 

Classification Codes

  • Drug / Therapeutic Agent
  • Mutation Data
  • Skin / Eye Irritant
  • Tumor Data

Names and Synonyms

Name of Substance

  • Diacetyl

MeSH Heading

  • Diacetyl

Synonyms

  • 2,3-Butadione
  • 2,3-Butanedione
  • 2,3-Diketobutane
  • 2,3-Dioxobutane
  • 4-01-00-03644 (Beilstein Handbook Reference)
  • AI3-03313
  • Biacetyl
  • BRN 0605398
  • Butadione
  • Butanedione
  • CCRIS 827
  • Diacetyl
  • Diacetyl (natural)
  • Dimethyl diketone
  • Dimethyl glyoxal
  • Dimethylglyoxal
  • EINECS 207-069-8
  • FEMA No. 2370
  • Glyoxal, dimethyl-
  • HSDB 297
  • NSC 8750
  • UNII-K324J5K4HM

Systematic Names

  • 2,3-Butanedione
  • Butanedione

Superlist Names

  • 2,3-Butanedione
  • Butanedione
  • Butanedione [UN2346] [Flammable liquid]
  • Diacetyl
  • Dimethyl glyoxal
  • UN2346

Registry Numbers

CAS Registry Number

  • 431-03-8

FDA UNII

  • K324J5K4HM

Other Registry Number

  • 151677-70-2

System Generated Number

  • 0000431038

Structure Descriptors

InChI

1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

InChIKey

QSJXEFYPDANLFS-UHFFFAOYSA-N

Smiles

CC(=O)C(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 990mg/kg (990mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: COMA

BEHAVIORAL: ATAXIA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 765, 1979.
rat LD50 intraperitoneal 400mg/kg (400mg/kg) BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION
Food and Cosmetics Toxicology. Vol. 7, Pg. 571, 1969.
rat LD50 oral 1580mg/kg (1580mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.40E+00 deg C   EXP
Boiling Point 88 deg C   EXP
log P (octanol-water) -1.34E+00 (none)   EXP
Water Solubility 2.00E+05 mg/L 15 EXP
Vapor Pressure 56.8 mm Hg 25 EXP
Henry's Law Constant 1.33E-05 atm-m3/mole 25 EXP
Atmospheric OH Rate Constant 2.38E-13 cm3/molecule-sec 25 EXP

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