5-methylazepan-2-one

• ChemBase ID: 309485
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1(=O)NCCC(CC1)C
• Canonical SMILES: CC1CCNC(=O)CC1
• InChI: InChI=1S/C7H13NO/c1-6-2-3-7(9)8-5-4-6/h6H,2-5H2,1H3,(H,8,9)
• InChIKey: BXYQVGFHMYTNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylazepan-2-one
• IUPAC Traditional name: 5-methylazepan-2-one
• Synonyms: 5-methyl-2-azepanone

Database IDs

• CAS Number: 2210-07-3
• MDL Number: MFCD11044138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.59654707
• LogD (pH = 7.4): 0.5965471
• Log P: 0.5965471
• Molar Refractivity: 36.0085 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2