3-methyl-1-(pyridin-3-yl)butan-1-one

• ChemBase ID: 307968
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: C(=O)(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(=O)c1cccnc1)C
• InChI: InChI=1S/C10H13NO/c1-8(2)6-10(12)9-4-3-5-11-7-9/h3-5,7-8H,6H2,1-2H3
• InChIKey: UYDDFOUEMHGSEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(pyridin-3-yl)butan-1-one
• IUPAC Traditional name: 3-methyl-1-(pyridin-3-yl)butan-1-one
• Synonyms: 3-methyl-1-(3-pyridinyl)-1-butanone

Database IDs

• CAS Number: 82465-52-9
• MDL Number: MFCD09864468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7375126
• LogD (pH = 7.4): 1.7452449
• Log P: 1.7453445
• Molar Refractivity: 48.0804 cm^3
• Polarizability: 18.691254 Å^3
• Polar Surface Area: 29.96 Å^2