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Substance Name: Benzeneacetic acid, alpha-butyl- (9CI)
RN: 24716-09-4
InChIKey: PGIOANNVJQQCDT-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H16-O2

Molecular Weight

  • 192.256
 
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Names and Synonyms

Synonyms

  • (+-)-2-Phenylhexanoic acid
  • 4-09-00-01897 (Beilstein Handbook Reference)
  • alpha-Butylbenzeneacetic acid
  • alpha-Butylphenylacetic acid
  • BRN 3200050

Systematic Names

  • Benzeneacetic acid, alpha-butyl- (9CI)
  • Hexanoic acid, 2-phenyl-

Registry Numbers

CAS Registry Number

  • 24716-09-4

System Generated Number

  • 0024716094

Structure Descriptors

InChI

1S/C12H16O2/c1-2-3-9-11(12(13)14)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3,(H,13,14)

InChIKey

PGIOANNVJQQCDT-UHFFFAOYSA-N

Smiles

c1([C@@H](CCCC)C(O)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 682mg/kg (682mg/kg)   Indian Journal of Chemistry, Section B: Organic Chemistry, Including Medicinal Chemistry. Vol. 17, Pg. 496, 1979.