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2218-80-6 molecular structure
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[(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate

ChemBase ID: 147745
Molecular Formular: C20H34CuO4
Molecular Mass: 402.02756
Monoisotopic Mass: 401.17530707
SMILES and InChIs

SMILES:
C1CCC(CC1)CCCC(=O)O[Cu]OC(=O)CCCC1CCCCC1
Canonical SMILES:
O=C(O[Cu]OC(=O)CCCC1CCCCC1)CCCC1CCCCC1
InChI:
InChI=1S/2C10H18O2.Cu/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
InChIKey:
FGUOYHAMMRMUQO-UHFFFAOYSA-L

Cite this record

CBID:147745 http://www.chembase.cn/molecule-147745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate
IUPAC Traditional name
[(4-cyclohexylbutanoyl)oxy]cuprio 4-cyclohexylbutanoate
Synonyms
Copper(II) cyclohexanebutyrate
环己烷丁酸铜(II)盐
CAS Number
2218-80-6
EC Number
218-723-7
MDL Number
MFCD00036399
PubChem SID
162241928
24853678
PubChem CID
71311300

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
228184 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311300 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.8016  LogD (pH = 7.4) 4.8016 
Log P 4.8016  Molar Refractivity 93.3908 cm3
Polarizability 40.885815 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder expand Show data source
Melting Point
126 °C (dec.)(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Linear Formula
[C6H11(CH2)3CO2]2Cu expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 228184 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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