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Substance Name: 3-Octynoic acid, 2-hydroxy-2-phenyl-, 1-methyl-4-piperidyl ester
RN: 92956-52-0
InChIKey: VYJJFRWIBSDKFH-UHFFFAOYSA-N

Molecular Formula

  • C20-H27-N-O3

Molecular Weight

  • 329.437
 
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Names and Synonyms

Synonyms

  • 1-Methyl-4-piperidyl phenyl(1-hexynyl)glycolate
  • alpha-(3-Methyl-1-hexynyl)mandelic acid 1-methyl-4-piperidyl ester

Systematic Name

  • 3-Octynoic acid, 2-hydroxy-2-phenyl-, 1-methyl-4-piperidyl ester

Registry Numbers

CAS Registry Number

  • 92956-52-0

System Generated Number

  • 0092956520

Structure Descriptors

InChI

1S/C20H27NO3/c1-3-4-5-9-14-20(23,18-10-7-6-8-11-18)19(22)24-21-15-12-17(2)13-16-21/h6-8,10-11,17,23H,3-5,12-13,15-16H2,1-2H3

InChIKey

VYJJFRWIBSDKFH-UHFFFAOYSA-N

Smiles

c1([C@@](C(ON2CCC(C)CC2)=O)(C#CCCCC)O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 20mg/kg (20mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11372,