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Substance Name: 2,4-Pentanedione, 3-(phenylmethylene)-
RN: 4335-90-4
InChIKey: NYRGMNMVISROGJ-UHFFFAOYSA-N

Molecular Formula

  • C12-H12-O2

Molecular Weight

  • 188.225
 
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Names and Synonyms

Synonyms

  • (2,2-Diacetylvinyl)benzene
  • 1,1-Diacetyl-2-phenylethylene
  • 2,4-Pentanedione, 3-benzylidene-
  • 2-Acetyl-1-phenyl but-1-en-3-one
  • 3-Benzylidene acetylacetone
  • 3-Benzylidene-2,4-pentanedione
  • 3-Benzylideneacetylacetone
  • 4-07-00-02355 (Beilstein Handbook Reference)
  • AI3-07406
  • Benzalacetylacetone
  • Benzylidene acetylacetone
  • BRN 0972849
  • EINECS 224-382-5
  • NSC 35140

Systematic Names

  • 2,4-Pentanedione, 3-(phenylmethylene)-
  • 2,4-Pentanedione, 3-benzylidene-
  • 3-(Phenylmethylene)pentane-2,4-dione

Registry Numbers

CAS Registry Number

  • 4335-90-4

System Generated Number

  • 0004335904

Structure Descriptors

InChI

1S/C12H12O2/c1-9(13)12(10(2)14)8-11-6-4-3-5-7-11/h3-8H,1-2H3

InChIKey

NYRGMNMVISROGJ-UHFFFAOYSA-N

Smiles

C(=C\c1ccccc1)(\C(=O)C)C(=O)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#08898,

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.59 (none)   EXP
Water Solubility 2200 mg/L 25 EST
Vapor Pressure 1.19E-03 mm Hg 25 EST
Henry's Law Constant 4.95E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.24E-11 cm3/molecule-sec 25 EST

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