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Substance Name: 2,3-Pentanedione
RN: 600-14-6
UNII: K4WBE45SCM
InChIKey: TZMFJUDUGYTVRY-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C5-H8-O2

Molecular Weight

  • 100.1162
 
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Names and Synonyms

Name of Substance

  • 2,3-Pentanedione

Synonyms

  • 2,3-Pentadione
  • 4-01-00-03660 (Beilstein Handbook Reference)
  • Acetyl propionyl
  • Acetyl propionyl (natural)
  • Acetylpropionyl
  • Acetylpropionyl (VAN)
  • BRN 1699638
  • CCRIS 2946
  • EINECS 209-984-8
  • FEMA No. 2841
  • HSDB 8326
  • NSC 7613
  • UNII-K4WBE45SCM

Systematic Name

  • 2,3-Pentanedione

Superlist Name

  • 2,3-Pentanedione

Registry Numbers

CAS Registry Number

  • 600-14-6

FDA UNII

  • K4WBE45SCM

Other Registry Number

  • 1341-45-3

System Generated Number

  • 0000600146

Structure Descriptors

InChI

InChI=1S/C5H8O2/c1-3-5(7)4(2)6/h3H2,1-2H3

InChIKey

TZMFJUDUGYTVRY-UHFFFAOYSA-N

Smiles

CCC(=O)C(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 2500mg/kg (2500mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 699, 1979.
rat LD50 oral 3gm/kg (3000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 699, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 108 deg C   EXP
log P (octanol-water) -0.850 (none)   EST
Water Solubility 6.67E+04 mg/L 15 EXP
Atmospheric OH Rate Constant 1.33E-12 cm3/molecule-sec 25 EST

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