5-tert-butylazepan-2-one

• ChemBase ID: 59274
• Molecular Formular: C10H19NO
• Molecular Mass: 169.26396
• Monoisotopic Mass: 169.14666423
• SMILES: C1C(=O)NCCC(C1)C(C)(C)C
• Canonical SMILES: O=C1NCCC(CC1)C(C)(C)C
• InChI: InChI=1S/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)
• InChIKey: UUFLMKKCFXJHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylazepan-2-one
• IUPAC Traditional name: 5-tert-butylazepan-2-one
• Synonyms: 5-tert-Butylazepan-2-one

Database IDs

• MDL Number: MFCD00024153
• PubChem SID: 162064037
• PubChem CID: 98432

CALCULATED PROPERTIES

• Acid pKa: 15.217152
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6281812
• LogD (pH = 7.4): 1.6281819
• Log P: 1.628182
• Molar Refractivity: 49.6332 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

• Hydrophobicity(logP): 1.991

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%