3,3-dimethyloxolane-2,4-dione

• ChemBase ID: 797737
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: O1C(=O)C(C(=O)C1)(C)C
• Canonical SMILES: O=C1OCC(=O)C1(C)C
• InChI: InChI=1S/C6H8O3/c1-6(2)4(7)3-9-5(6)8/h3H2,1-2H3
• InChIKey: IIGNDGQXVATIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyloxolane-2,4-dione
• IUPAC Traditional name: 3,3-dimethyloxolane-2,4-dione
• Synonyms: 3,3-Dimethyl-furan-2,4-dione

Database IDs

• CAS Number: 5436-15-7

CALCULATED PROPERTIES

• Acid pKa: 16.037407
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9447319
• LogD (pH = 7.4): 0.9447319
• Log P: 0.9447319
• Molar Refractivity: 29.8244 cm^3
• Polarizability: 11.971691 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%