oxane-3,5-dione

• ChemBase ID: 287451
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: O=C1CC(=O)COC1
• Canonical SMILES: O=C1COCC(=O)C1
• InChI: InChI=1S/C5H6O3/c6-4-1-5(7)3-8-2-4/h1-3H2
• InChIKey: SMIQVIXGQSMHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxane-3,5-dione
• IUPAC Traditional name: oxane-3,5-dione
• Synonyms: 2H-Pyran-3,5(4H,6H)-dione

Database IDs

• CAS Number: 61363-56-2
• MDL Number: MFCD09032525
• PubChem SID: 180672982
• PubChem CID: 325287

CALCULATED PROPERTIES

• Acid pKa: 4.734613
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.97718626
• LogD (pH = 7.4): -2.6960773
• Log P: -0.14465874
• Molar Refractivity: 25.9843 cm^3
• Polarizability: 10.158289 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%