methyl 2-oxopropanoate

• ChemBase ID: 123336
• Molecular Formular: C4H6O3
• Molecular Mass: 102.08864
• Monoisotopic Mass: 102.03169405
• SMILES: C(=O)(C(=O)C)OC
• Canonical SMILES: COC(=O)C(=O)C
• InChI: InChI=1S/C4H6O3/c1-3(5)4(6)7-2/h1-2H3
• InChIKey: CWKLZLBVOJRSOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxopropanoate
• IUPAC Traditional name: methyl-pyruvate
• Synonyms: Pyruvic acid methyl ester; Methyl pyruvate; methyl 2-oxopropanoate; Methyl 2-oxopropionate; Methyl pyruvate; 甲基丙酮酸酯; 丙酮酸甲酯

Database IDs

• CAS Number: 600-22-6
• EC Number: 209-987-4
• MDL Number: MFCD00008754
• Beilstein Number: 1361953
• Merck Index: 148021
• PubChem SID: 24863094; 24849835; 162217689
• PubChem CID: 11748

CALCULATED PROPERTIES

• Acid pKa: 16.913252
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.44510135
• LogD (pH = 7.4): 0.44510135
• Log P: 0.44510135
• Molar Refractivity: 22.7588 cm^3
• Polarizability: 9.04463 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Boiling Point: 134-137 °C(lit.); 135-137°C
• Flash Point: 116.6 °F; 39°C(102°F); 47 °C
• Density: 1.123; 1.13 g/mL at 25 °C(lit.)
• Refractive Index: 1.4040; n20/D 1.404; n20/D 1.404(lit.)
• Hydrophobicity(logP): 0.102

Safety Information

• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 23-24/25
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P261
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (GC); 90%; 95%; 98%
• Grade: purum; technical grade
• Linear Formula: CH3COCO2CH3

DETAILS

Sigma Aldrich - 371173

Packaging
25, 100 g in glass bottle