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Substance Name: Hexa-3-yn-5-enoic acid, 2-hydroxy-2-isopropyl-5-methyl-, 2-methyl-3-quinuclidinyl ester
RN: 101564-58-3
InChIKey: TWWTYALAPBHYRQ-UHFFFAOYSA-N

Molecular Formula

  • C18-H27-N-O3

Molecular Weight

  • 305.415
 
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Names and Synonyms

Synonym

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

Systematic Name

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

Registry Numbers

CAS Registry Number

  • 101564-58-3

System Generated Number

  • 0101564583

Structure Descriptors

InChI

1S/C18H27NO3/c1-12(2)6-9-18(21,13(3)4)17(20)22-16-14(5)19-10-7-15(16)8-11-19/h13-16,21H,1,7-8,10-11H2,2-5H3

InChIKey

TWWTYALAPBHYRQ-UHFFFAOYSA-N

Smiles

C12[C@@H]([C@@H](N(CC1)CC2)C)OC([C@@](C#CC(C)=C)(C(C)C)O)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 36mg/kg (36mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11882,