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142617-53-6 molecular structure
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5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]bismuthanyl}oxy)-2,2,6,6-tetramethylhept-4-en-3-one

ChemBase ID: 137851
Molecular Formular: C33H57BiO6
Molecular Mass: 758.78248
Monoisotopic Mass: 758.39591254
SMILES and InChIs

SMILES:
CC(/C(=C\C(=O)C(C)(C)C)/O[Bi](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)(C)C
Canonical SMILES:
O=C(C(C)(C)C)/C=C(\C(C)(C)C)/O[Bi](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
InChI:
InChI=1S/3C11H20O2.Bi/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*7,12H,1-6H3;/q;;;+3/p-3
InChIKey:
ZNHBPQSSVCRFST-UHFFFAOYSA-K

Cite this record

CBID:137851 http://www.chembase.cn/molecule-137851.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]bismuthanyl}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
IUPAC Traditional name
5-({bis[(2,2,6,6-tetramethyl-5-oxohept-3-en-3-yl)oxy]bismuthanyl}oxy)-2,2,6,6-tetramethylhept-4-en-3-one
Synonyms
Bi(TMHD)2
Bismuth(III) tris(2,2,6,6-tetramethyl-3,5-heptanedionate)
三(2,2,6,6-四甲基-3,5-庚二酸)铋(III)
CAS Number
142617-53-6
MDL Number
MFCD00064763
PubChem SID
24863260
162232112
PubChem CID
16704984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
373788 external link Add to cart Please log in.
Data Source Data ID
PubChem 16704984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.9047  LogD (pH = 7.4) 10.9047 
Log P 10.9047  Molar Refractivity 163.563 cm3
Polarizability 70.40957 Å3 Polar Surface Area 78.9 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
89-99 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Linear Formula
Bi(OCC(CH3)3CHCOC(CH3)3)3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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