6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

• ChemBase ID: 36159
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: C12C(C1(C)C)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)C2C1C2(C)C
• InChI: InChI=1S/C7H8O3/c1-7(2)3-4(7)6(9)10-5(3)8/h3-4H,1-2H3
• InChIKey: QKAHKEDLPBJLFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
• IUPAC Traditional name: 6,6-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
• Synonyms: 6,6-Dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

Database IDs

• CAS Number: 67911-21-1
• MDL Number: MFCD09751198
• PubChem SID: 160999466
• PubChem CID: 10374536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.50043327
• LogD (pH = 7.4): 0.50043327
• Log P: 0.50043327
• Molar Refractivity: 32.1011 cm^3
• Polarizability: 13.087221 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.641

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%