3-oxabicyclo[3.2.0]heptane-2,4-dione

• ChemBase ID: 73952
• Molecular Formular: C6H6O3
• Molecular Mass: 126.11004
• Monoisotopic Mass: 126.03169405
• SMILES: O1C(=O)C2CCC2C1=O
• Canonical SMILES: O=C1OC(=O)C2C1CC2
• InChI: InChI=1S/C6H6O3/c7-5-3-1-2-4(3)6(8)9-5/h3-4H,1-2H2
• InChIKey: NMNZZIMBGSGRPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxabicyclo[3.2.0]heptane-2,4-dione
• IUPAC Traditional name: 3-oxabicyclo[3.2.0]heptane-2,4-dione
• Synonyms: perhydrocyclobuta[c]furan-1,3-dione; 3-Oxabicyclo[3.2.0]heptane-2,4-dione; Cyclobutane-1,2-dicarboxylic acid anhydride 95+%; 3-Oxabicyclo[3.2.0]heptane-2,4-dione

Database IDs

• CAS Number: 4462-96-8
• MDL Number: MFCD00799396
• PubChem SID: 162038871
• PubChem CID: 138261

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3579357
• LogD (pH = 7.4): 0.3579357
• Log P: 0.3579357
• Molar Refractivity: 27.6784 cm^3
• Polarizability: 11.272427 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-78°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%