ethyl 2-[(1-ethoxy-1,3-dioxobutan-2-yl)cuprio]-3-oxobutanoate

• ChemBase ID: 303594
• Molecular Formular: C12H18CuO6
• Molecular Mass: 321.81372
• Monoisotopic Mass: 321.0399358
• SMILES: CCOC(=O)C(C(=O)C)[Cu]C(C(=O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)C)[Cu]C(C(=O)OCC)C(=O)C
• InChI: InChI=1S/2C6H9O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4H,3H2,1-2H3
• InChIKey: SWOJDOTXSYFJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(1-ethoxy-1,3-dioxobutan-2-yl)cuprio]-3-oxobutanoate
• IUPAC Traditional name: ethyl 2-[(1-ethoxy-1,3-dioxobutan-2-yl)cuprio]-3-oxobutanoate
• Synonyms: Copper(II) ethylacetoacetate; 乙基乙酰乙酸铜(II)

Database IDs

• CAS Number: 14284-06-1
• EC Number: 238-181-5
• MDL Number: MFCD00017759

CALCULATED PROPERTIES

• Acid pKa: 11.977718
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2942
• LogD (pH = 7.4): 2.2941885
• Log P: 0.8942
• Molar Refractivity: 61.6604 cm^3
• Polarizability: 28.019753 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in ethanol
• Apperance: Powder
• Melting Point: 192°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%