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Substance Name: Benzylideneacetone
RN: 122-57-6
InChIKey: BWHOZHOGCMHOBV-BQYQJAHWSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Skin / Eye Irritant

Molecular Formula

  • C10-H10-O

Molecular Weight

  • 146.188
 
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Names and Synonyms

Name of Substance

  • Benzylideneacetone

Synonyms

  • 2-07-00-00287 (Beilstein Handbook Reference)
  • 2-Phenylvinyl methyl ketone
  • 3-Buten-2-one, 4-phenyl-
  • 4-Phenyl-3-buten-2-one
  • 4-Phenyl-3-butene-2-one
  • Acetocinnamone
  • AI3-00944
  • Benzalaceton
  • Benzalaceton [German]
  • Benzalacetone
  • Benzilidene acetone
  • Benzilideneacetone
  • Benzylidene acetone
  • Benzylidene acetone (natural)
  • Benzylideneacetone
  • BRN 0742046
  • CCRIS 5319
  • EC 204-555-1
  • EINECS 204-555-1
  • FEMA No. 2881
  • Ketone, methyl styryl
  • Methyl 2-phenylvinyl ketone
  • Methyl beta-styryl ketone
  • NSC 5605
  • Styryl methyl ketone

Systematic Names

  • 3-Buten-2-one, 4-phenyl-
  • 4-Phenylbutenone
  • Methyl styryl ketone

Superlist Names

  • 4-Phenyl-3-buten-2-one
  • Benzylidene acetone

Registry Numbers

CAS Registry Number

  • 122-57-6

System Generated Number

  • 0000122576

Structure Descriptors

InChI

1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-8H,1H3/b8-7+

InChIKey

BWHOZHOGCMHOBV-BQYQJAHWSA-N

Smiles

c1(\C=C\C(C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1210mg/kg (1210mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969.
mouse LD50 intravenous 112mg/kg (112mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 19, Pg. 617, 1969.
rat LD50 oral 2031mg/kg (2031mg/kg) VASCULAR: REGIONAL OR GENERAL ARTERIOLAR OR VENOUS DILATION

BEHAVIORAL: MUSCLE WEAKNESS

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0391-1194,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 41.5 deg C   EXP
Boiling Point 261 deg C   EXP
log P (octanol-water) 2.07 (none)   EXP
Water Solubility 1350 mg/L 25 EST
Henry's Law Constant 1.17E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.27E-11 cm3/molecule-sec 25 EST

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