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Substance Name: Hexa-3-yn-5-enoic acid, 2-tert-butyl-2-hydroxy-5-methyl-, 3-quinuclidinyl ester
RN: 101564-57-2
InChIKey: FHQBDURVDDBJAI-UHFFFAOYSA-N

Molecular Formula

  • C18-H27-N-O3

Molecular Weight

  • 305.415
 
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Names and Synonyms

Synonyms

  • 3-Quinuclidyl tert-butyl(3-methyl-but-1-yn-3-enyl)glycolate A
  • 3-Quinuclidyl-tert-butyl(3-methyl-but-1-yn-3-enyl)glycolate B

Systematic Name

  • Hexa-3-yn-5-enoic acid, 2-tert-butyl-2-hydroxy-5-methyl-, 3-quinuclidinyl ester

Registry Numbers

CAS Registry Number

  • 101564-57-2

System Generated Number

  • 0101564572

Structure Descriptors

InChI

1S/C18H27NO3/c1-13(2)6-9-18(21,17(3,4)5)16(20)22-15-12-19-10-7-14(15)8-11-19/h14-15,21H,1,7-8,10-12H2,2-5H3

InChIKey

FHQBDURVDDBJAI-UHFFFAOYSA-N

Smiles

C([C@@](C#CC(C)=C)(C(C)(C)C)O)(O[C@@H]1C2CCN(C1)CC2)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 71mg/kg (71mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11885,