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

• ChemBase ID: 268217
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(C(=O)C)C1OCCC1
• Canonical SMILES: CC(=O)CC1CCCO1
• InChI: InChI=1S/C7H12O2/c1-6(8)5-7-3-2-4-9-7/h7H,2-5H2,1H3
• InChIKey: LHYVBWMBMGJLLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12153334
• PubChem SID: 164324127
• PubChem CID: 11126275

CALCULATED PROPERTIES

• Acid pKa: 18.865376
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6347355
• LogD (pH = 7.4): 0.6347355
• Log P: 0.6347355
• Molar Refractivity: 34.5588 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): 0.44

Product Information

• Purity: 95%