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Substance Name: 1-Pentyn-3-ol, 3-methyl-, isovalerate
RN: 102586-15-2
InChIKey: SOTUJXNEIJVDDD-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C11-H18-O2

Molecular Weight

  • 182.2612
 
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Names and Synonyms

Synonyms

  • 4-02-00-00900 (Beilstein Handbook Reference)
  • BRN 1768639
  • Isovaleric acid, 3-methyl-1-pentyn-3-yl ester

Systematic Name

  • 1-Pentyn-3-ol, 3-methyl-, isovalerate

Registry Numbers

CAS Registry Number

  • 102586-15-2

System Generated Number

  • 0102586152

Structure Descriptors

InChI

1S/C11H18O2/c1-6-11(5,7-2)13-10(12)8-9(3)4/h1,9H,7-8H2,2-5H3

InChIKey

SOTUJXNEIJVDDD-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 2100mg/kg (2100mg/kg)   Arzneimittel-Forschung. Drug Research. Vol. 7, Pg. 85, 1957.