ethyl 5-methyl-2,4-dioxohexanoate

• ChemBase ID: 121293
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: C(=O)(CC(=O)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C(C)C
• InChI: InChI=1S/C9H14O4/c1-4-13-9(12)8(11)5-7(10)6(2)3/h6H,4-5H2,1-3H3
• InChIKey: HBJPUWYQVWIKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-2,4-dioxohexanoate
• IUPAC Traditional name: ethyl 5-methyl-2,4-dioxohexanoate
• Synonyms: ethyl 5-methyl-2,4-dioxohexanoate

Database IDs

• CAS Number: 64195-85-3
• MDL Number: MFCD07323638
• PubChem SID: 162215646
• PubChem CID: 3017501

CALCULATED PROPERTIES

• Acid pKa: 8.417261
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2667606
• LogD (pH = 7.4): 2.227461
• Log P: 2.2672853
• Molar Refractivity: 46.604 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.336

Product Information

• Purity: 95%