2-ethyloxan-4-one

• ChemBase ID: 274609
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C1(=O)CC(OCC1)CC
• Canonical SMILES: CCC1CC(=O)CCO1
• InChI: InChI=1S/C7H12O2/c1-2-7-5-6(8)3-4-9-7/h7H,2-5H2,1H3
• InChIKey: XAFWJZRYRSYZKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyloxan-4-one
• IUPAC Traditional name: 2-ethyloxan-4-one
• Synonyms: 2-ethyloxan-4-one

Database IDs

• MDL Number: MFCD18917265
• PubChem SID: 164330519
• PubChem CID: 22413751

CALCULATED PROPERTIES

• Acid pKa: 18.167809
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0466102
• LogD (pH = 7.4): 1.0466102
• Log P: 1.0466102
• Molar Refractivity: 34.4307 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.591

Product Information

• Purity: 95%