ethyl 5,5-dimethyl-2,4-dioxohexanoate

• ChemBase ID: 54088
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C(=O)(CC(=O)C(C)(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C(C)(C)C
• InChI: InChI=1S/C10H16O4/c1-5-14-9(13)7(11)6-8(12)10(2,3)4/h5-6H2,1-4H3
• InChIKey: NIMKIMUBJFWPTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5,5-dimethyl-2,4-dioxohexanoate
• IUPAC Traditional name: ethyl 5,5-dimethyl-2,4-dioxohexanoate
• Synonyms: 5,5-Dimethyl-2,4-dioxo-hexanoic acid ethyl ester; Ethyl trimethylacetopyruvate; Ethyl 5,5-dimethyl-2,4-dioxohexanoate; Ethyl 5,5-dimethyl-2,4-dioxohexanoate; Trimethylacetopyruvic acid ethyl ester; Ethyl trimethylacetopyruvate; 三甲基乙酰基丙酮酸乙酯

Database IDs

• CAS Number: 13395-36-3
• EC Number: 236-478-4
• MDL Number: MFCD00052319
• Beilstein Number: 510374
• PubChem SID: 162058851
• PubChem CID: 83403

CALCULATED PROPERTIES

• Acid pKa: 8.51332
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.822879
• LogD (pH = 7.4): 2.7910924
• Log P: 2.8232996
• Molar Refractivity: 51.105 cm^3
• Polarizability: 20.113941 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/0.5mm; 68-70°C/0.5mm
• Refractive Index: 1.4700

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%; 98%