ethyl 2-methyl-3-oxobutanoate

• ChemBase ID: 70757
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C(=O)(C(C(=O)C)C)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)C
• InChI: InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3
• InChIKey: FNENWZWNOPCZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-methyl-3-oxobutanoate
• Synonyms: Ethyl 2-methyl-3-oxobutanoate; Ethyl 2-methylacetoacetate; 2-Methylacetoacetic acid ethyl ester; 2-Methyl-3-oxo-butanoic Acid Ethyl Ester; α-Methyl-acetoacetic Acid Ethyl Ester; 2-Methyl-3-oxobutanoic Acid Ethyl Ester; Ethyl (+/-)-2-Methylacetoacetate; Ethyl 2-Acetylpropanoate; NSC 1102; Ethyl 2-Methylacetoacetate; Ethyl2-Methylacetoacetate; 2-甲基乙酰乙酸乙酯

Database IDs

• CAS Number: 609-14-3
• EC Number: 210-179-9
• MDL Number: MFCD00009164
• Beilstein Number: 1071742
• PubChem SID: 24894520; 162036470
• PubChem CID: 701

CALCULATED PROPERTIES

• Acid pKa: 10.507431
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0441923
• LogD (pH = 7.4): 1.0438622
• Log P: 1.0441965
• Molar Refractivity: 36.6311 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

• Solubility: Chloroform; Methanol
• Apperance: Colorless Oil
• Melting Point: -45°C
• Boiling Point: 185°C; 187 °C(lit.)
• Flash Point: 145.4 °F; 62°C(143°F); 63 °C
• Density: 1.019; 1.019 g/mL at 25 °C(lit.)
• Refractive Index: 1.4180; n20/D 1.418(lit.)

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• GHS Hazard statements: H227
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 95%; 95+%; 97%
• Linear Formula: CH3COCH(CH3)CO2C2H5

DETAILS

Sigma Aldrich - E35400

Packaging
25, 100 g in glass bottle