1-methylazepan-4-one

• ChemBase ID: 58320
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: C1C(=O)CCN(CC1)C
• Canonical SMILES: CN1CCCC(=O)CC1
• InChI: InChI=1S/C7H13NO/c1-8-5-2-3-7(9)4-6-8/h2-6H2,1H3
• InChIKey: HXCVYSRFFKEHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methylazepan-4-one
• IUPAC Traditional name: 1-methylazepan-4-one
• Synonyms: 1-Methylazepan-4-one

Database IDs

• CAS Number: 1859-33-2; 19869-42-2
• MDL Number: MFCD03426977
• PubChem SID: 162063083
• PubChem CID: 262586

CALCULATED PROPERTIES

• Acid pKa: 18.210371
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7237232
• LogD (pH = 7.4): -0.017156513
• Log P: 0.461794
• Molar Refractivity: 37.2185 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%