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Substance Name: 4-Phenyl-2-butanone
RN: 2550-26-7
UNII: UZM5QH16YW
InChIKey: AKGGYBADQZYZPD-UHFFFAOYSA-N

Classification Codes

  • Drug / Therapeutic Agent
  • Skin / Eye Irritant

Molecular Formula

  • C10-H12-O

Molecular Weight

  • 148.204
 
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Names and Synonyms

Name of Substance

  • 4-Phenyl-2-butanone

Synonyms

  • 1-Phenyl-3-butanone
  • 4-07-00-00713 (Beilstein Handbook Reference)
  • 4-Phenyl-2-butanone
  • 4-Phenylbutan-2-one
  • AI3-15123
  • Benzylacetone
  • beta-Phenylethyl methyl ketone
  • BRN 1907123
  • EC 219-847-4
  • EINECS 219-847-4
  • Methyl 2-phenylethyl ketone
  • Methyl phenethyl ketone
  • Methyl phenylethyl ketone
  • NSC 44829
  • NSC 813
  • Phenethyl methyl ketone
  • UNII-UZM5QH16YW

Systematic Names

  • 2-Butanone, 4-phenyl-
  • 4-Phenylbutan-2-one

Registry Numbers

CAS Registry Number

  • 2550-26-7

FDA UNII

  • UZM5QH16YW

System Generated Number

  • 0002550267

Structure Descriptors

InChI

1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

InChIKey

AKGGYBADQZYZPD-UHFFFAOYSA-N

Smiles

c1(CCC(C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 583mg/kg (583mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 15(5), Pg. 7, 1980.
mouse LD50 oral 1590mg/kg (1590mg/kg)   Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 15(5), Pg. 7, 1980.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 21, Pg. 647, 1983.
rat LD50 oral 3200mg/kg (3200mg/kg)   Food and Chemical Toxicology. Vol. 21, Pg. 647, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.30E+01 deg C   EXP
Boiling Point 233.5 deg C   EXP
log P (octanol-water) 1.960 (none)   EST
Atmospheric OH Rate Constant 9.45E-12 cm3/molecule-sec 25 EST

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