1-(oxolan-3-yl)propan-2-one

• ChemBase ID: 235891
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: O1CC(CC(=O)C)CC1
• Canonical SMILES: CC(=O)CC1COCC1
• InChI: InChI=1S/C7H12O2/c1-6(8)4-7-2-3-9-5-7/h7H,2-5H2,1H3
• InChIKey: LITSHGFWFBROPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(oxolan-3-yl)propan-2-one
• IUPAC Traditional name: 1-(oxolan-3-yl)propan-2-one
• Synonyms: 1-(oxolan-3-yl)propan-2-one

Database IDs

• MDL Number: MFCD21923273
• PubChem SID: 164291801
• PubChem CID: 22965752

CALCULATED PROPERTIES

• Acid pKa: 19.275656
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34927216
• LogD (pH = 7.4): 0.34927216
• Log P: 0.34927216
• Molar Refractivity: 34.8426 cm^3
• Polarizability: 13.668409 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.386

Product Information

• Purity: 95%