1-cyclobutylbutane-1,3-dione

• ChemBase ID: 65398
• Molecular Formular: C8H12O2
• Molecular Mass: 140.17968
• Monoisotopic Mass: 140.08372962
• SMILES: C(C(=O)C)C(=O)C1CCC1
• Canonical SMILES: O=C(C1CCC1)CC(=O)C
• InChI: InChI=1S/C8H12O2/c1-6(9)5-8(10)7-3-2-4-7/h7H,2-5H2,1H3
• InChIKey: HKRKQPSKAPDZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclobutylbutane-1,3-dione
• IUPAC Traditional name: 1-cyclobutylbutane-1,3-dione
• Synonyms: 1-Cyclobutylbutane-1,3-dione

Database IDs

• CAS Number: 1020732-20-0
• MDL Number: MFCD11553136
• PubChem SID: 162031137
• PubChem CID: 55273563

CALCULATED PROPERTIES

• Acid pKa: 7.9826536
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5510726
• LogD (pH = 7.4): 1.4517118
• Log P: 1.5524987
• Molar Refractivity: 38.0902 cm^3
• Polarizability: 14.890126 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%