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14782-75-3 molecular structure
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aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(propan-2-olate)

ChemBase ID: 303901
Molecular Formular: C12H26AlO5
Molecular Mass: 277.313378
Monoisotopic Mass: 277.15956256
SMILES and InChIs

SMILES:
CCOC(=O)/C=C(/C)\[O-].CC(C)[O-].CC(C)[O-].[AlH3+3]
Canonical SMILES:
[O-]C(C)C.[O-]C(C)C.CCOC(=O)/C=C(/C)\[O-].[AlH3+3]
InChI:
InChI=1S/C6H10O3.2C3H7O.Al/c1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h4,7H,3H2,1-2H3;2*3H,1-2H3;/q;2*-1;+3/p-1/b5-4-;;;
InChIKey:
MQQXUGFEQSCYIA-OAWHIZORSA-M

Cite this record

CBID:303901 http://www.chembase.cn/molecule-303901.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(propan-2-olate)
IUPAC Traditional name
aluminium(3+) ion (2Z)-4-ethoxy-4-oxobut-2-en-2-olate bis(propan-2-olate)
Synonyms
Aluminum di(isopropoxide)acetoacetic ester chelate
二异丙氧基乙酰乙酸铝螯合物
CAS Number
14782-75-3
EC Number
238-851-7
MDL Number
MFCD00135521

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar 89350 external link Add to cart
Data Source Data ID Price
Alfa Aesar
89350 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.348944  H Acceptors
H Donor LogD (pH = 5.5) 0.75084805 
LogD (pH = 7.4) 0.7460535  Log P 0.75090957 
Molar Refractivity 45.1562 cm3 Polarizability 12.677388 Å3
Polar Surface Area 49.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Liquid expand Show data source
Flash Point
50°C(122°F) expand Show data source
Density
1.05 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
UN1993 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
III expand Show data source
Risk Statements
10-36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Hazard statements
H226-H315-H319 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A expand Show data source
Purity
Al 9.6% min expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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