1-methoxypentane-2,4-dione

• ChemBase ID: 294050
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: CC(=O)CC(=O)COC
• Canonical SMILES: COCC(=O)CC(=O)C
• InChI: InChI=1S/C6H10O3/c1-5(7)3-6(8)4-9-2/h3-4H2,1-2H3
• InChIKey: RZCMFVQMQKCVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxypentane-2,4-dione
• IUPAC Traditional name: 1-methoxypentane-2,4-dione
• Synonyms: 1-Methoxypentane-2,4-dione; 1-methoxy-2,4-pentanedione

Database IDs

• CAS Number: 6290-50-2
• MDL Number: MFCD14702872
• PubChem SID: 180679581
• PubChem CID: 221734

CALCULATED PROPERTIES

• Acid pKa: 8.472573
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.15355018
• LogD (pH = 7.4): 0.11876228
• Log P: 0.15401223
• Molar Refractivity: 32.5434 cm^3
• Polarizability: 12.67607 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%