3-methyl-1-(pyridin-3-yl)butan-2-one - CAS 53872-97-2

Catalog:	BB028381
Product Name:	3-methyl-1-(pyridin-3-yl)butan-2-one
CAS:	53872-97-2
Synonyms:	3-methyl-1-(3-pyridinyl)-2-butanone; 3-methyl-1-pyridin-3-ylbutan-2-one

Technical Data

Patents

Computed Properties

IUPAC Name:	3-methyl-1-pyridin-3-ylbutan-2-one
Description:	3-methyl-1-(pyridin-3-yl)butan-2-one (CAS# 53872-97-2) is a useful research chemical.
Molecular Weight:	163.22
Molecular Formula:	C10H13NO
Canonical SMILES:	CC(C)C(=O)CC1=CN=CC=C1
InChI:	InChI=1S/C10H13NO/c1-8(2)10(12)6-9-4-3-5-11-7-9/h3-5,7-8H,6H2,1-2H3
InChI Key:	CFWGQBCVKJHGSF-UHFFFAOYSA-N
LogP:	1.84920

Publication Number	Title	Priority Date
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Complexity:	154
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	163.099714038
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	163.099714038
Rotatable Bond Count:	3
Topological Polar Surface Area:	30
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5