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Substance Name: Valeric acid, 3-ethyl-3-hydroxy-2-phenyl-, (1-methyl-1,2,5,6-tetrahydro-4-pyridyl)methyl ester
RN: 102612-63-5
InChIKey: CYXOVRQCXRPCQM-UHFFFAOYSA-N

Molecular Formula

  • C20-H29-N-O3

Molecular Weight

  • 331.4531
 
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Names and Synonyms

Synonym

  • 4-(1-Methyl-1,2,3,6-tetrahydropyridine)methyl 3-ethyl-3-hydroxy-2-phenylvalerate

Systematic Name

  • Valeric acid, 3-ethyl-3-hydroxy-2-phenyl-, (1-methyl-1,2,5,6-tetrahydro-4-pyridyl)methyl ester

Registry Numbers

CAS Registry Number

  • 102612-63-5

System Generated Number

  • 0102612635

Structure Descriptors

InChI

1S/C20H29NO3/c1-4-20(23,5-2)18(17-9-7-6-8-10-17)19(22)24-15-16-11-13-21(3)14-12-16/h6-11,18,23H,4-5,12-15H2,1-3H3

InChIKey

CYXOVRQCXRPCQM-UHFFFAOYSA-N

Smiles

CCC(CC)(C(c1ccccc1)C(=O)OCC2=CCN(CC2)C)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#11761,