6-methylpiperidin-2-one

• ChemBase ID: 242549
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1C(=O)CCCC1C
• Canonical SMILES: CC1CCCC(=O)N1
• InChI: InChI=1S/C6H11NO/c1-5-3-2-4-6(8)7-5/h5H,2-4H2,1H3,(H,7,8)
• InChIKey: XPMMAKUHNMSONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylpiperidin-2-one
• IUPAC Traditional name: 2-piperidone, 6-methyl-
• Synonyms: 6-methylpiperidin-2-one

Database IDs

• MDL Number: MFCD00127922
• PubChem SID: 164298459
• PubChem CID: 20905

CALCULATED PROPERTIES

• Acid pKa: 14.881034
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.28153408
• LogD (pH = 7.4): 0.28153437
• Log P: 0.2815344
• Molar Refractivity: 31.2777 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 0.105

Product Information

• Purity: 95%