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Substance Name: Benzoylacetone
RN: 93-91-4
UNII: I3RUV8U115
InChIKey: CVBUKMMMRLOKQR-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C10-H10-O2

Molecular Weight

  • 162.187
 
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Names and Synonyms

Name of Substance

  • Benzoylacetone

Synonyms

  • 1-Benzoyl-2-propanone
  • 1-Benzoylacetone
  • 2-Acetylacetophenone
  • 2-Propanone, benzoyl-
  • 4-07-00-02151 (Beilstein Handbook Reference)
  • Acetoacetophenone
  • Acetylbenzoylmethane
  • AI3-10572
  • alpha-Acetylacetophenone
  • Benzoyl-aceton
  • Benzoyl-aceton [German]
  • Benzoylacetone
  • BRN 0742413
  • EINECS 202-286-4
  • NSC 4015
  • UNII-I3RUV8U115

Systematic Names

  • 1,3-Butanedione, 1-phenyl-
  • 1-Phenylbutane-1,3-dione

Registry Numbers

CAS Registry Number

  • 93-91-4

FDA UNII

  • I3RUV8U115

System Generated Number

  • 0000093914

Structure Descriptors

InChI

1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

CVBUKMMMRLOKQR-UHFFFAOYSA-N

Smiles

c1(C(CC(C)=O)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD oral > 500mg/kg (500mg/kg)   National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 28, 1953.
rat LDLo unreported 600mg/kg (600mg/kg)   Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 56 deg C   EXP
Boiling Point 261.5 deg C   EXP
log P (octanol-water) 0.610 (none)   EST
Water Solubility 383 mg/L 25 EXP
Atmospheric OH Rate Constant 2.40E-12 cm3/molecule-sec 25 EST

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