oxolan-3-one

• ChemBase ID: 63351
• Molecular Formular: C4H6O2
• Molecular Mass: 86.08924
• Monoisotopic Mass: 86.03677943
• SMILES: C1(=O)CCOC1
• Canonical SMILES: O=C1COCC1
• InChI: InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2
• InChIKey: JLPJFSCQKHRSQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-3-one
• IUPAC Traditional name: dihydrofuran-3-one
• Synonyms: 3-Oxotetrahydrofuran; 3-Oxo-1,4-epoxybutane; Oxolan-3-one; Dihydrofuran-3(2H)-one; Dihydro-3(2H)-furanone; oxolan-3-one

Database IDs

• CAS Number: 22929-52-8
• MDL Number: MFCD07778393
• PubChem SID: 162029090
• PubChem CID: 529392

CALCULATED PROPERTIES

• Acid pKa: 17.264097
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.12949997
• LogD (pH = 7.4): -0.12949997
• Log P: -0.12949997
• Molar Refractivity: 20.7885 cm^3
• Polarizability: 8.181739 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-140°C
• Density: 1.1124
• Hydrophobicity(logP): -0.276

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%