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Substance Name: 3-Butyn-2-ol, 3-methyl-, benzoate
RN: 56438-73-4
InChIKey: XTTQOGPZZADBJS-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C12-H12-O2

Molecular Weight

  • 188.2248
 
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Names and Synonyms

Synonyms

  • 3-Methyl-butin-1-benzoat-(3)
  • 3-Methyl-butin-1-benzoat-(3) [German]
  • 4-09-00-00298 (Beilstein Handbook Reference)
  • AI3-07055
  • Benzoic acid, 3-methyl-1-butyn-3-yl ester
  • BRN 2441711

Systematic Names

  • 3-Butyn-2-ol, 2-methyl-, benzoate
  • 3-Butyn-2-ol, 3-methyl-, benzoate

Registry Numbers

CAS Registry Number

  • 56438-73-4

System Generated Number

  • 0056438734

Structure Descriptors

InChI

1S/C12H12O2/c1-4-12(2,3)14-11(13)10-8-6-5-7-9-10/h1,5-9H,2-3H3

InChIKey

XTTQOGPZZADBJS-UHFFFAOYSA-N

Smiles

CC(C)(C#C)OC(=O)c1ccccc1

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.