1-(azepan-1-yl)propan-2-one

• ChemBase ID: 308172
• Molecular Formular: C9H17NO
• Molecular Mass: 155.23738
• Monoisotopic Mass: 155.13101417
• SMILES: N1(CC(=O)C)CCCCCC1
• Canonical SMILES: CC(=O)CN1CCCCCC1
• InChI: InChI=1S/C9H17NO/c1-9(11)8-10-6-4-2-3-5-7-10/h2-8H2,1H3
• InChIKey: WATMULOULXASJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)propan-2-one
• IUPAC Traditional name: 1-(azepan-1-yl)propan-2-one
• Synonyms: 1-(1-azepanyl)acetone

Database IDs

• CAS Number: 23982-56-1
• MDL Number: MFCD09971282

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.4788235
• LogD (pH = 7.4): 0.28848636
• Log P: 1.292713
• Molar Refractivity: 46.3668 cm^3
• Polarizability: 18.177366 Å^3
• Polar Surface Area: 20.31 Å^2