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14040-05-2 molecular structure
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2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]cuprio}oxy)hept-4-en-3-one

ChemBase ID: 148930
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[Cu]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Cu]O/C(=C\C(=O)C(C)(C)C)/C(C)(C)C
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
InChIKey:
VCIKJQZFNVXWPF-UHFFFAOYSA-L

Cite this record

CBID:148930 http://www.chembase.cn/molecule-148930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]cuprio}oxy)hept-4-en-3-one
IUPAC Traditional name
2,2,6,6-tetramethyl-5-({[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]cuprio}oxy)hept-4-en-3-one
Synonyms
Cu(TMHD)2
2,2,6,6-Tetramethyl-3,5-heptanedione copper(II) derivative
Copper bis(2,2,6,6-tetramethyl-3,5-heptanedionate)
2,2,6,6-四甲基-3,5-庚二酮 铜(II) 衍生物
双(2,2,6,6-四甲基-3,5-庚二酮酸)铜
CAS Number
14040-05-2
MDL Number
MFCD00058920
PubChem SID
162243100
24861293
PubChem CID
71311373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
345083 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.4198  LogD (pH = 7.4) 6.4198 
Log P 6.4198  Molar Refractivity 109.042 cm3
Polarizability 45.497044 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 10  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
198 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
99% expand Show data source
Linear Formula
Cu(OCC(CH3)3CHCOC(CH3)3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 345083 external link
General description
Atomic number of base material: 29 Copper
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

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