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62669-65-2 molecular structure
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[(4-cyclohexylbutanoyl)oxy]bario 4-cyclohexylbutanoate

ChemBase ID: 148334
Molecular Formular: C20H34BaO4
Molecular Mass: 475.80856
Monoisotopic Mass: 476.15095657
SMILES and InChIs

SMILES:
C1CCC(CC1)CCCC(=O)O[Ba]OC(=O)CCCC1CCCCC1
Canonical SMILES:
O=C(O[Ba]OC(=O)CCCC1CCCCC1)CCCC1CCCCC1
InChI:
InChI=1S/2C10H18O2.Ba/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:
NFAVTTVOXXCARJ-UHFFFAOYSA-L

Cite this record

CBID:148334 http://www.chembase.cn/molecule-148334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-cyclohexylbutanoyl)oxy]bario 4-cyclohexylbutanoate
IUPAC Traditional name
[(4-cyclohexylbutanoyl)oxy]bario 4-cyclohexylbutanoate
Synonyms
Bis(cyclohexanebutanoic acid)barium salt
Barium 4-cyclohexylbutyrate
Cyclohexanebutyric acid barium salt
Barium cyclohexanebutyrate
环己基丁酸钡
环己烷丁酸 钡盐
环己烷丁酸钡
CAS Number
62669-65-2
EC Number
263-685-7
MDL Number
MFCD00036397
PubChem SID
24853674
162242510
PubChem CID
4646077

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
228109 external link Add to cart Please log in.
Data Source Data ID
PubChem 4646077 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.3516  LogD (pH = 7.4) 5.3516 
Log P 5.3516  Molar Refractivity 93.3908 cm3
Polarizability 42.839798 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
powder and chunks expand Show data source
Melting Point
225 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
1564 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
20/22 expand Show data source
Safety Statements
28 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H332 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 1564 6.1/PG 3 expand Show data source
Linear Formula
[C6H11(CH2)3CO2]2Ba expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 228109 external link
Application
Barium standard salt for organic systems. Lot specific assay on label.
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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