methyl 2-ethyl-3-oxobutanoate

• ChemBase ID: 152583
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: CCC(C(=O)C)C(=O)OC
• Canonical SMILES: CCC(C(=O)OC)C(=O)C
• InChI: InChI=1S/C7H12O3/c1-4-6(5(2)8)7(9)10-3/h6H,4H2,1-3H3
• InChIKey: YXLVLOWNJCOOAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-ethyl-3-oxobutanoate
• IUPAC Traditional name: methyl 2-ethyl-3-oxobutanoate
• Synonyms: Methyl 2-ethylacetoacetate; 2-Ethylacetoacetic acid methyl ester; 2-乙基乙酰乙酸甲酯

Database IDs

• CAS Number: 51756-08-2
• EC Number: 257-381-3
• MDL Number: MFCD01632136
• Beilstein Number: 1754068
• PubChem SID: 24869843; 162246728
• PubChem CID: 103534

CALCULATED PROPERTIES

• Acid pKa: 12.101122
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3652905
• LogD (pH = 7.4): 1.365282
• Log P: 1.1319573
• Molar Refractivity: 36.4835 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: 189-191°C
• Density: 1.010; 1.010 g/mL at 20 °C(lit.)
• Refractive Index: 1.423; n20/D 1.423

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); 97%
• Linear Formula: CH3COCH(C2H5)COOCH3

DETAILS

Sigma Aldrich - 46131

Packaging
25, 100 mL in glass bottle