oxepan-4-one

• ChemBase ID: 279280
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C1(=O)CCOCCC1
• Canonical SMILES: O=C1CCOCCC1
• InChI: InChI=1S/C6H10O2/c7-6-2-1-4-8-5-3-6/h1-5H2
• InChIKey: CTLGXFASUHKSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxepan-4-one
• IUPAC Traditional name: oxepan-4-one
• Synonyms: oxepan-4-one

Database IDs

• MDL Number: MFCD20484206
• PubChem SID: 164335190
• PubChem CID: 642792

CALCULATED PROPERTIES

• Acid pKa: 18.5092
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.39617395
• LogD (pH = 7.4): 0.39617395
• Log P: 0.39617395
• Molar Refractivity: 30.2429 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.437

Product Information

• Purity: 95%