3,4-diacetylhexane-2,5-dione

• ChemBase ID: 112082
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
• Canonical SMILES: CC(=O)C(C(C(=O)C)C(=O)C)C(=O)C
• InChI: InChI=1S/C10H14O4/c1-5(11)9(6(2)12)10(7(3)13)8(4)14/h9-10H,1-4H3
• InChIKey: CSKRBHOAJUMOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diacetylhexane-2,5-dione
• IUPAC Traditional name: 3,4-diacetylhexane-2,5-dione
• Synonyms: TETRA ACETYL ETHANE

Database IDs

• CAS Number: 5027-32-7
• EC Number: 225-718-3
• PubChem SID: 162096930
• PubChem CID: 78730

CALCULATED PROPERTIES

• Acid pKa: 11.718695
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.7458642
• LogD (pH = 7.4): -3.8083317
• Log P: 0.38937688
• Molar Refractivity: 50.3248 cm^3
• Polarizability: 19.50663 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222459

MP Biomedicals Rare Chemical collection