Showing Compound Aluminium octadecanoate (FDB011518)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:41 UTC

Update date

2018-05-28 23:30:46 UTC

Primary ID

FDB011518

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Aluminium octadecanoate

Description

Aluminium tristearate, also known as aluminum stearic acid or aluminum(iii) stearate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Aluminium tristearate is a weakly acidic compound (based on its pKa). Aluminium tristearate is a potentially toxic compound.

CAS Number

637-12-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Aluminium octadecanoate	db_source
Aluminium octadecanoic acid	Generator
Aluminium stearate	db_source
Aluminium trioctadecanoate	biospider
Aluminium tristearate	biospider
Aluminium tristearic acid	Generator
Aluminum (III) stearate	biospider
Aluminum monostearate	MeSH
Aluminum octadecanoate	biospider
Aluminum stearate	ChEBI

Showing 1 to 10 of 26 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.0e-05 g/L	ALOGPS
logP	10.81	ALOGPS
logP	7.15	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	48	ChemAxon
Refractivity	97.12 m³·mol⁻¹	ChemAxon
Polarizability	38.17 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C54H105AlO6

IUPAC name

aluminium(3+) ion trioctadecanoate

InChI Identifier

InChI=1S/3C18H36O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h3*2-17H2,1H3,(H,19,20);/q;;;+3/p-3

InChI Key

CEGOLXSVJUTHNZ-UHFFFAOYSA-K

Isomeric SMILES

[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O

Average Molecular Weight

877.3894

Monoisotopic Molecular Weight

876.772654533

Classification

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Straight chain fatty acid
Carboxylic acid salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic aluminium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

aluminium salt (CHEBI:37867 )

Ontology

Physiological effect

Health effect:

Health condition:

Gastrointestinal disorders:

Vomiting

Disposition

Route of exposure:

Parenteral:

Inhalation

Enteral:

Ingestion

Biological location:

Biofluid and excreta:

Urine

Subcellular:

Source:

Food

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Food and nutrition

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.92%; H 12.06%; Al 3.08%; O 10.94%	DFC
Melting Point	Mp 117-120°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000090-833a986fbd8eb40421d9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000090-833a986fbd8eb40421d9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000000090-833a986fbd8eb40421d9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000000090-fe5472ec0ba91da0eed0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000000090-fe5472ec0ba91da0eed0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000000090-fe5472ec0ba91da0eed0	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12496

Pubchem Substance ID

Not Available

ChEBI ID

37867

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33476

CRC / DFC (Dictionary of Food Compounds) ID

GPO84-G:GPY09-L

EAFUS ID

155

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Aluminium octadecanoate (FDB011518)

Structure for FDB011518 (Aluminium octadecanoate)