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688-37-9 molecular structure
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aluminium(3+) ion tris(octadec-9-enoate)

ChemBase ID: 109284
Molecular Formular: C54H102AlO6
Molecular Mass: 874.365618
Monoisotopic Mass: 873.74917961
SMILES and InChIs

SMILES:
[AlH3+3].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-]
Canonical SMILES:
CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].CCCCCCCC/C=C/CCCCCCCC(=O)[O-].[AlH3+3]
InChI:
InChI=1S/3C18H34O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;;+3/p-3
InChIKey:
IKCOOALACZVGLI-UHFFFAOYSA-K

Cite this record

CBID:109284 http://www.chembase.cn/molecule-109284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
aluminium(3+) ion tris(octadec-9-enoate)
IUPAC Traditional name
aluminium(3+) tris(9-octadecenoate)
Synonyms
ALUMINUM OLEATE
CAS Number
688-37-9
EC Number
211-702-3
PubChem SID
162096110
PubChem CID
6505101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05210460 external link Add to cart Please log in.
Data Source Data ID
PubChem 6505101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9881673  H Acceptors
H Donor LogD (pH = 5.5) 6.155865 
LogD (pH = 7.4) 4.4022083  Log P 6.783798 
Molar Refractivity 98.2393 cm3 Polarizability 34.058086 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds 45 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
R:15-17 expand Show data source
Safety Statements
S:7/8 expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05210460 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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