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Substance Name: Valeric acid, 3-methyl-1-pentyn-3-yl ester
RN: 100052-96-8
InChIKey: VPRSZLJKLQGADQ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H18-O2

Molecular Weight

  • 182.2612
 
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Names and Synonyms

Synonyms

  • 1-Pentyn-3-ol, 3-methyl-, valerate
  • 4-02-00-00873 (Beilstein Handbook Reference)
  • BRN 1768942
  • Pentanoic acid, 3-methyl-1-pentyn-3-yl ester

Systematic Name

  • Valeric acid, 3-methyl-1-pentyn-3-yl ester

Registry Numbers

CAS Registry Number

  • 100052-96-8

System Generated Number

  • 0100052968

Structure Descriptors

InChI

1S/C11H18O2/c1-5-8-9-10(12)13-11(4,6-2)7-3/h2H,5,7-9H2,1,3-4H3

InChIKey

VPRSZLJKLQGADQ-UHFFFAOYSA-N

Smiles

CCCCC(=O)OC(C)(CC)C#C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2gm/kg (2000mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 7, Pg. 85, 1957.