ethyl 2-methyl-3,5-dioxohexanoate

• ChemBase ID: 296067
• Molecular Formular: C9H14O4
• Molecular Mass: 186.20506
• Monoisotopic Mass: 186.08920893
• SMILES: CCOC(=O)C(C)C(=O)CC(=O)C
• Canonical SMILES: CCOC(=O)C(C(=O)CC(=O)C)C
• InChI: InChI=1S/C9H14O4/c1-4-13-9(12)7(3)8(11)5-6(2)10/h7H,4-5H2,1-3H3
• InChIKey: MZIYFLYDPIBOMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3,5-dioxohexanoate
• IUPAC Traditional name: ethyl 2-methyl-3,5-dioxohexanoate
• Synonyms: 2,4-Dioxo-5-methylhexanoic acid ethyl ester; Ethyl isobutyrylpyruvate; Ethyl 2,4-dioxo-5-methylhexanoate; 2,4-二氧代-5-甲基-己酸乙酯

Database IDs

• CAS Number: 64195-85-3
• EC Number: 264-728-2
• MDL Number: MFCD07323638
• PubChem SID: 180681598
• PubChem CID: 12209136

CALCULATED PROPERTIES

• Acid pKa: 8.447901
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4988948
• LogD (pH = 7.4): 1.4621606
• Log P: 1.2660505
• Molar Refractivity: 46.5263 cm^3
• Polarizability: 18.287598 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%