7-tert-butylazepan-2-one

• ChemBase ID: 275232
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: N1C(=O)CCCCC1C(C)(C)C
• Canonical SMILES: O=C1CCCCC(N1)C(C)(C)C
• InChI: InChI=1S/C10H19NO/c1-10(2,3)8-6-4-5-7-9(12)11-8/h8H,4-7H2,1-3H3,(H,11,12)
• InChIKey: MQPUJBKRHRLGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-tert-butylazepan-2-one
• IUPAC Traditional name: 7-tert-butylazepan-2-one
• Synonyms: 7-tert-butylazepan-2-one

Database IDs

• MDL Number: MFCD18917297
• PubChem SID: 164331142
• PubChem CID: 11819444

CALCULATED PROPERTIES

• Acid pKa: 15.076271
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9915947
• LogD (pH = 7.4): 1.9915991
• Log P: 1.9915991
• Molar Refractivity: 49.2724 cm^3
• Polarizability: 19.626322 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 1.991

Product Information

• Purity: 95%