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

• ChemBase ID: 283313
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=O)(C1COCC1)CC
• Canonical SMILES: CCC(=O)C1COCC1
• InChI: InChI=1S/C7H12O2/c1-2-7(8)6-3-4-9-5-6/h6H,2-5H2,1H3
• InChIKey: YVODTXUQMATKMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18366121
• PubChem SID: 180668844
• PubChem CID: 21702750

CALCULATED PROPERTIES

• Acid pKa: 18.147482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9391602
• LogD (pH = 7.4): 0.9391602
• Log P: 0.9391602
• Molar Refractivity: 34.8174 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): 0.35

Product Information

• Purity: 95%