4,6-dimethylazepan-2-one

• ChemBase ID: 242263
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: N1C(=O)CC(CC(C1)C)C
• Canonical SMILES: CC1CC(C)CNC(=O)C1
• InChI: InChI=1S/C8H15NO/c1-6-3-7(2)5-9-8(10)4-6/h6-7H,3-5H2,1-2H3,(H,9,10)
• InChIKey: HWTDNNYOAGWISL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylazepan-2-one
• IUPAC Traditional name: 4,6-dimethylazepan-2-one
• Synonyms: 4,6-dimethylazepan-2-one

Database IDs

• MDL Number: MFCD19219003
• PubChem SID: 164298173
• PubChem CID: 12689793

CALCULATED PROPERTIES

• Acid pKa: 15.11485
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.96151876
• LogD (pH = 7.4): 0.96151996
• Log P: 0.96151996
• Molar Refractivity: 40.4801 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 1.183

Product Information

• Purity: 95%