1-(butan-2-yl)piperidin-4-one

• ChemBase ID: 806806
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: C1(=O)CCN(CC1)C(C)CC
• Canonical SMILES: CCC(N1CCC(=O)CC1)C
• InChI: InChI=1S/C9H17NO/c1-3-8(2)10-6-4-9(11)5-7-10/h8H,3-7H2,1-2H3
• InChIKey: XYIMUBJXPVXFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(sec-butyl)piperidin-4-one
• Synonyms: 1-SEC-BUTYL-PIPERIDIN-4-ONE

Database IDs

• CAS Number: 72544-17-3

CALCULATED PROPERTIES

• Acid pKa: 17.800953
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.81897634
• LogD (pH = 7.4): 0.9143775
• Log P: 1.4690381
• Molar Refractivity: 46.1549 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%