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4-Hydroxy-1-(3-pyridyl)-1-butanone-[3,3,4,4-d4]

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General Information
Catalog: BLP-010574
CAS: 359435-75-9
Molecular Formula: C9H7D4NO2
Molecular Weight: 169.21

Chemical Structure

Synonyms	4-Hydroxy-1-(3-pyridyl)-1-butanone (3,3,4,4-D4); HPB-D4; 4-hydroxy-1-pyridin-3-ylbutan-1-one-d4; 4-Oxo-4-(3-pyridyl)-1-butanol-d4; 4-(3-pyridyl)-4-oxobutanol-d4
IUPAC Name	3,3,4,4-tetradeuterio-4-hydroxy-1-pyridin-3-ylbutan-1-one
Related CAS	59578-62-0 (unlabelled)
Isomeric SMILES	[2H]C([2H])(CC(=O)C1=CN=CC=C1)C([2H])([2H])O
Canonical SMILES	C1=CC(=CN=C1)C(=O)CCCO
InChI	InChI=1S/C9H11NO2/c11-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,11H,2,4,6H2/i2D2,6D2
InChI Key	KTXUGZHJVRHQGP-QLYAIYELSA-N
Boiling Point	345.649°C at 760 mmHg
Melting Point	39-41°C
Purity	≥95%; ≥98% atom D
Density	1.169g/cm3
Solubility	Soluble in Dichloromethane, Ether, Ethyl Acetate, Methanol
Appearance	Off-white to Pale Yellow Low-melting Solid
Application	A tobacco-specific nitrosamine adduct and metabolite of NNK, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone.
Storage	Store at -20°C under inert atmosphere