5-ethylazepan-2-one

• ChemBase ID: 60210
• Molecular Formular: C8H15NO
• Molecular Mass: 141.2108
• Monoisotopic Mass: 141.11536411
• SMILES: C1(=O)NCCC(CC1)CC
• Canonical SMILES: CCC1CCNC(=O)CC1
• InChI: InChI=1S/C8H15NO/c1-2-7-3-4-8(10)9-6-5-7/h7H,2-6H2,1H3,(H,9,10)
• InChIKey: APUFXJFIQXSTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylazepan-2-one
• IUPAC Traditional name: 5-ethylazepan-2-one
• Synonyms: 5-Ethylazepan-2-one; 5-ethyl-2-azepanone

Database IDs

• CAS Number: 34303-48-5
• MDL Number: MFCD12174725
• PubChem SID: 162025951
• PubChem CID: 12349307

CALCULATED PROPERTIES

• Acid pKa: 15.128827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0411158
• LogD (pH = 7.4): 1.0411158
• Log P: 1.0411158
• Molar Refractivity: 40.6095 cm^3
• Polarizability: 15.942945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.193

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%