ethyl 3-methyl-2-oxobutanoate

• ChemBase ID: 149311
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCOC(=O)C(=O)C(C)C
• Canonical SMILES: CCOC(=O)C(=O)C(C)C
• InChI: InChI=1S/C7H12O3/c1-4-10-7(9)6(8)5(2)3/h5H,4H2,1-3H3
• InChIKey: CKTYYUQUWFEUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methyl-2-oxobutanoate
• IUPAC Traditional name: ethyl 3-methyl-2-oxobutanoate
• Synonyms: Ethyl dimethylpyruvate; Ketovaline ethyl ester; Ethyl 3-methyl-2-oxobutyrate; Ethyl 3-methyl-2-oxobutanoate; Ethyl 3-methyl-2-oxobutyrate; Ethyl dimethylpyruvate; 3-甲基-2-氧代丁酸乙酯; 3-甲基-2-酮丁酸乙酯; 3-甲基-2-氧代丁酰乙酯; 二甲基丙酮酸乙酯

Database IDs

• CAS Number: 20201-24-5
• EC Number: 243-587-0
• MDL Number: MFCD00009122
• Beilstein Number: 1756668
• PubChem SID: 24853067; 162243479
• PubChem CID: 88406

CALCULATED PROPERTIES

• Acid pKa: 18.000032
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0454314
• LogD (pH = 7.4): 2.0454314
• Log P: 2.0454314
• Molar Refractivity: 36.7088 cm^3
• Polarizability: 14.501429 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 62 °C/11 mmHg(lit.); 62°C/11mm
• Flash Point: 109.4 °F; 43 °C; 43°C(109°F)
• Density: 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.410; n20/D 1.410(lit.)

Safety Information

• UN Number: 3272; UN3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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+%; 97%
• Linear Formula: (CH3)2CHCOCOOCH2CH3

DETAILS

Sigma Aldrich - 218456

Packaging
5 g in glass bottle