methyl 2-oxobutanoate

• ChemBase ID: 141815
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: CCC(=O)C(=O)OC
• Canonical SMILES: CCC(=O)C(=O)OC
• InChI: InChI=1S/C5H8O3/c1-3-4(6)5(7)8-2/h3H2,1-2H3
• InChIKey: XPIWVCAMONZQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxobutanoate
• IUPAC Traditional name: dimethylpyruvic acid
• Synonyms: 2-Oxobutyric acid methyl ester; Methyl 2-ketobutyrate; Methyl 2-oxobutanoate; methyl 2-oxobutanoate; 2-丁酮酸甲酯; 2-酮丁酸甲酯; 2-氧代丁酸甲酯

Database IDs

• CAS Number: 3952-66-7
• MDL Number: MFCD03093092
• Beilstein Number: 1749847
• PubChem SID: 162236049
• PubChem CID: 545127

CALCULATED PROPERTIES

• Acid pKa: 17.492956
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1456372
• LogD (pH = 7.4): 1.1456372
• Log P: 1.1456372
• Molar Refractivity: 27.3857 cm^3
• Polarizability: 10.856309 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 122 °F; 50 °C
• Hydrophobicity(logP): 0.161

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS02; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C5H8O3

DETAILS

Sigma Aldrich - 713309

Packaging
100, 500 g in glass bottle