ethyl 2,4-dioxopentanoate

• ChemBase ID: 54128
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: CC(=O)CC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)CC(=O)C
• InChI: InChI=1S/C7H10O4/c1-3-11-7(10)6(9)4-5(2)8/h3-4H2,1-2H3
• InChIKey: OYQVQWIASIXXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxopentanoate
• IUPAC Traditional name: ethyl 2,4-dioxopentanoate
• Synonyms: Ethyl 2,4-dioxopentanoate; Ethyl acetopyruvate; Ethyl acetonoxalate; Ethyl 2,4-dioxovalerate; Acetopyruvic acid ethyl ester; Ethyl 2,4-dioxovalerate; Ethyl acetopyruvate; 丙酮草酸乙酯; 乙酰丙酮酸乙酯

Database IDs

• CAS Number: 615-79-2
• EC Number: 210-447-5
• MDL Number: MFCD00009124
• Beilstein Number: 607062
• PubChem SID: 162058891; 24853912
• PubChem CID: 69208

CALCULATED PROPERTIES

• Acid pKa: 8.359073
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0231633
• LogD (pH = 7.4): 0.9785176
• Log P: 1.0237633
• Molar Refractivity: 37.4026 cm^3
• Polarizability: 14.646735 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16-18 °C(lit.); 16-18°C; 16-18°C; 17 - 18°C
• Boiling Point: 101-103 °C/12 mmHg(lit.); 101-103°C/12mm; 108-109°C/12mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.126; 1.126 g/mL at 25 °C(lit.)
• Refractive Index: 1.4730; 1.474; n20/D 1.474(lit.)
• Hydrophobicity(logP): 0.278

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: CH3COCH2COCOOC2H5

DETAILS

Sigma Aldrich - 232564

Application
Pyrazole synthesis.1,2
Packaging
5, 25 g in glass bottle