methyl 2,4-dioxopentanoate

• ChemBase ID: 54218
• Molecular Formular: C6H8O4
• Molecular Mass: 144.12532
• Monoisotopic Mass: 144.04225874
• SMILES: CC(=O)CC(=O)C(=O)OC
• Canonical SMILES: COC(=O)C(=O)CC(=O)C
• InChI: InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3
• InChIKey: OMHOEQINEXASKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,4-dioxopentanoate
• IUPAC Traditional name: methyl 2,4-dioxopentanoate
• Synonyms: Methyl 2,4-dioxopentanoate; Acetopyruvic acid methyl ester; Methyl 2,4-dioxovalerate; 1-Methoxy-1,2,4-pentanetrione; Methyl β-acetylpyruvate; Methyl 2,4-dioxopentanoate; Methyl 3-acetylpyruvate; Methyl acetopyruvate; β-乙酰丙酮酸甲酯; 1-甲氧基-1,2,4-戊三酮; 2,4-二氧代戊酸甲酯; 3-乙酰丙酮酸甲酯; 乙酰丙酮酸甲酯

Database IDs

• CAS Number: 20577-61-1
• EC Number: 243-891-3
• MDL Number: MFCD00043638
• PubChem SID: 162058981
• PubChem CID: 88600

CALCULATED PROPERTIES

• Acid pKa: 8.359654
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.66635615
• LogD (pH = 7.4): 0.6217672
• Log P: 0.6669553
• Molar Refractivity: 32.654 cm^3
• Polarizability: 12.834708 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-63°C; 60-65 °C; 61 - 63°C
• Hydrophobicity(logP): -0.251

Safety Information

• Storage Warning: Flammable; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H8O4

DETAILS

Sigma Aldrich - 699675

Packaging
5, 25 g in glass bottle