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Substance Name: Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-gamma-oxo-, butyl ester
RN: 32780-44-2
InChIKey: IYJFACHMIKIXDC-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C18-H25-Cl-O3

Molecular Weight

  • 324.845
 
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Names and Synonyms

Synonyms

  • 3-Chloro-4-t-butyl-gamma-oxobenzenebutanoic acid butyl ester
  • BRN 2877704
  • Butyl 3-chloro-4-(1,1-dimethylethyl)-gamma-oxobenzenebutanoate
  • CB 841

Systematic Name

  • Benzenebutanoic acid, 3-chloro-4-(1,1-dimethylethyl)-gamma-oxo-, butyl ester

Registry Numbers

CAS Registry Number

  • 32780-44-2

System Generated Number

  • 0032780442

Structure Descriptors

InChI

1S/C18H25ClO3/c1-5-6-11-22-17(21)10-9-16(20)13-7-8-14(15(19)12-13)18(2,3)4/h7-8,12H,5-6,9-11H2,1-4H3

InChIKey

IYJFACHMIKIXDC-UHFFFAOYSA-N

Smiles

c1(cc(c(cc1)C(C)(C)C)Cl)C(CCC(=O)OCCCC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 1360, 1974.