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Substance Name: Mandelic acid, alpha-(3-methylbut-1-yn-3-enyl)-, 2-methyl-3-quinuclidinyl ester
RN: 101711-06-2
InChIKey: VAZMYEINDVOWBR-UHFFFAOYSA-N

Molecular Formula

  • C21-H25-N-O3

Molecular Weight

  • 339.432
 
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Names and Synonyms

Synonym

  • 2-Methyl-3-quinuclidyl phenyl(3-methyl-but-1-yn-3-enyl)glycolate

Systematic Name

  • Mandelic acid, alpha-(3-methylbut-1-yn-3-enyl)-, 2-methyl-3-quinuclidinyl ester

Registry Numbers

CAS Registry Number

  • 101711-06-2

System Generated Number

  • 0101711062

Structure Descriptors

InChI

1S/C21H25NO3/c1-15(2)9-12-21(24,18-7-5-4-6-8-18)20(23)25-19-16(3)22-13-10-17(19)11-14-22/h4-8,16-17,19,24H,1,10-11,13-14H2,2-3H3

InChIKey

VAZMYEINDVOWBR-UHFFFAOYSA-N

Smiles

c1([C@@](C(O[C@@H]2C3CCN([C@@H]2C)CC3)=O)(C#CC(C)=C)O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11717,