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14284-06-1 molecular structure
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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 and InChIs

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

Cite this record

CBID:303594 http://www.chembase.cn/molecule-303594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
14284-06-1
EC Number
238-181-5
MDL Number
MFCD00017759

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Alfa Aesar 41489 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.977718  H Acceptors
H Donor LogD (pH = 5.5) 2.2942 
LogD (pH = 7.4) 2.2941885  Log P 0.8942 
Molar Refractivity 61.6604 cm3 Polarizability 28.019753 Å3
Polar Surface Area 86.74 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in ethanol expand Show data source
Apperance
Powder expand Show data source
Melting Point
192°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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