1-(oxolan-3-yl)ethan-1-one

• ChemBase ID: 279047
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: C(=O)(C1COCC1)C
• Canonical SMILES: CC(=O)C1COCC1
• InChI: InChI=1S/C6H10O2/c1-5(7)6-2-3-8-4-6/h6H,2-4H2,1H3
• InChIKey: HJYVFFLYCSUEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(oxolan-3-yl)ethanone
• Synonyms: 1-(oxolan-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD18366122
• PubChem SID: 164334957
• PubChem CID: 21702736

CALCULATED PROPERTIES

• Acid pKa: 18.246054
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2386244
• LogD (pH = 7.4): 0.2386244
• Log P: 0.2386244
• Molar Refractivity: 30.1905 cm^3
• Polarizability: 11.834835 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.179

Product Information

• Purity: 95%