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Substance Name: Hexanoic acid, 3-methyl-
RN: 3780-58-3
InChIKey: NZQMQVJXSRMTCJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C7-H14-O2

Molecular Weight

  • 130.186
 
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Names and Synonyms

Synonyms

  • 2-02-00-00298 (Beilstein Handbook Reference)
  • 3-Methylcaproic acid
  • 3-Methylhexanoic acid
  • 3-Methylhexylic acid
  • AI3-05635
  • BRN 1721252

Systematic Name

  • Hexanoic acid, 3-methyl-

Registry Numbers

CAS Registry Number

  • 3780-58-3

System Generated Number

  • 0003780583

Structure Descriptors

InChI

1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

InChIKey

NZQMQVJXSRMTCJ-UHFFFAOYSA-N

Smiles

C(=O)(C[C@@H](CCC)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 400mg/kg (400mg/kg)   European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 10, Pg. 453, 1975.