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14040-05-2 molecular structure
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copper(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)

ChemBase ID: 303013
Molecular Formular: C22H38CuO4
Molecular Mass: 430.08072
Monoisotopic Mass: 429.2066072
SMILES and InChIs

SMILES:
CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Cu+2]
Canonical SMILES:
[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Cu+2]
InChI:
InChI=1S/2C11H20O2.Cu/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;/h2*7,12H,1-6H3;/q;;+2/p-2/b2*8-7-;
InChIKey:
VCIKJQZFNVXWPF-ATMONBRVSA-L

Cite this record

CBID:303013 http://www.chembase.cn/molecule-303013.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
copper(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
IUPAC Traditional name
copper(2+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate)
Synonyms
Copper(II)-DPM
Cu(TMHD)2
Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)copper(II)
双(2,2,6,6,-四甲基-3,5-庚二酮)铜(II)
CAS Number
14040-05-2
MDL Number
MFCD00058920

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar 14516 external link Add to cart 41279 external link Add to cart
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.938291  H Acceptors
H Donor LogD (pH = 5.5) 3.4095163 
LogD (pH = 7.4) 3.408277  Log P 3.4095323 
Molar Refractivity 66.2857 cm3 Polarizability 21.147709 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Powder expand Show data source
Melting Point
198°C expand Show data source
Boiling Point
100°C/0.1mm subl. expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
99% expand Show data source
99.9% (metals basis) expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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