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Copper Bis(Ethyl Acetylacetate)
CAS: 14284-06-1 | C12H18CuO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14284-06-1
Molecular Formula:
C12H18CuO6
Molecular Mass:
321.82 g/mol
Names and Synonyms:
Copper Bis(Ethyl Acetylacetate)
Copper, bis[ethyl 3-(oxo-κO)butanoato-κO′]-
Copper, bis(hydrogen acetoacetato)-, diethyl ester
Copper, bis(ethyl 3-oxobutanoato-O1′,O3)-
Butanoic acid, 3-oxo-, ethyl ester, copper complex
Bis[ethyl 3-(oxo-κO)butanoato-κO′]copper
Copperbis(ethyl acetoacetate)
Bis(ethyl acetoacetato)copper
Copper bis(ethyl acetylacetate)
Bis(ethyl acetylacetato)copper
Bis(ethyl acetoacetato)copper(II)
NSC 244773
Bis(ethyl 3-oxo-butanoato)copper(II)
Copper(II) 3-oxobutanoate
Identifiers:
SMILES:
CCOC(=O)[CH-]C(C)=O.CCOC(=O)[CH-]C(C)=O.[Cu+2]
InChI:
InChI=1S/2C6H9O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4H,3H2,1-2H3;/q2*-1;+2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.82 g/mol | CAS Common Chemistry |
| 321.816 g/mol | RDKit | |
| 321.039935796 g/mol | RDKit | |
| Canonical SMILES | O(C1=O[Cu+2]2(O=C(OCC)[CH-]C(=O2)C)O=C([CH-]1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/2C6H9O3.Cu/c2*1-3-9-6(8)4-5(2)7;/h2*4H,3H2,1-2H3;/q2*-1;+2 | CAS Common Chemistry |
| InChI Key | InChIKey=OXFZSJOUPRCPJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Copper bis(ethyl acetylacetate) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| LogP | 0.6830799999999999 | RDKit |
| Molar Refractivity | 63.22800000000004 | RDKit |
