ContaminantDB: Aluminium octadecanoate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (3)XML

Record Information

Version

1.0

Creation Date

2009-06-19 21:58:57 UTC

Update Date

2026-05-14 19:08:31 UTC

Accession Number

CHEM001324

Identification

Common Name

Aluminium octadecanoate

Class

Small Molecule

Description

Aluminium octadecanoate is used in foods as a buffer, firming agent and neutralising agent.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
T3DB toxins

Contaminant Type

Aluminum Compound
Food Toxin
Household Toxin
Metabolite
Organic Compound
Organometallic
Synthetic Compound

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Aluminum stearate	ChEBI
Aluminum(III) stearate	ChEBI
Octadecanoic acid, aluminum salt	ChEBI
Aluminum stearic acid	Generator
Aluminum(III) stearic acid	Generator
Octadecanoate, aluminum salt	Generator
Aluminium tristearic acid	Generator
Magnesium stearate	MeSH
Zinc stearate	MeSH
Stearic acid	MeSH
Ammonium stearate	MeSH
Aluminum monostearate	MeSH
Sodium stearate	MeSH
Octadecanoic acid	MeSH
Aluminum tristearate	MeSH
Calcium stearate	MeSH
Aluminium octadecanoic acid	Generator

Chemical Formula

C₅₄H₁₀₅AlO₆

Average Molecular Mass

877.389 g/mol

Monoisotopic Mass

876.773 g/mol

CAS Registry Number

637-12-7

IUPAC Name

aluminium(3+) trioctadecanoate

Traditional Name

aluminium(3+) ion tris(n-octadecanoate)

SMILES

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

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

Chemical Taxonomy

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Exogenous

Cellular Locations

Membrane

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Solid

Appearance

White powder.

Experimental Properties

Property	Value
Melting Point	117 - 120°C
Boiling Point	Not Available
Solubility	Not Available

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	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

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

Toxicity Profile

Route of Exposure

Oral (6) ; inhalation (6)

Mechanism of Toxicity

The main target organs of aluminum are the central nervous system and bone. Aluminum binds with dietary phosphorus and impairs gastrointestinal absorption of phosphorus. The decreased phosphate body burden results in osteomalacia (softening of the bones due to defective bone mineralization) and rickets. Aluminum's neurotoxicity is believed to involve several mechanisms. Changes in cytoskeletal protein functions as a results of altered phosphorylation, proteolysis, transport, and synthesis are believed to be one cause. Aluminum may induce neurobehavioral effects by affecting permeability of the blood-brain barrier, cholinergic activity, signal transduction pathways, lipid peroxidation, and impair neuronal glutamate nitric oxide-cyclic GMP pathway, as well as interfere with metabolism of essential trace elements because of similar coordination chemistries and consequent competitive interactions. It has been suggested that aluminum's interaction with estrogen receptors increases the expression of estrogen-related genes and thereby contributes to the progression of breast cancer (1), but studies have not been able to establish a clear link between aluminum and increased risk of breast cancer (3). Certain aluminum salts induce immune responses by activating inflammasomes. (6, 1, 2)

Metabolism

Aluminum is poorly absorbed following either oral or inhalation exposure and is essentially not absorbed dermally. The bioavailability of aluminum is strongly influenced by the aluminum compound and the presence of dietary constituents which can complex with aluminum and enhance or inhibit its absorption. Aluminum binds to various ligands in the blood and distributes to every organ, with highest concentrations found in bone and lung tissues. In living organisms, aluminum is believed to exist in four different forms: as free ions, as low-molecular-weight complexes, as physically bound macromolecular complexes, and as covalently bound macromolecular complexes. Absorbed aluminum is excreted principally in the urine and, to a lesser extent, in the bile, while unabsorbed aluminum is excreted in the faeces. (6)

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not listed by IARC. IARC classified aluminum production as carcinogenic to humans (Group 1), but did not implicate aluminum itself as a human carcinogen. (5) A link between use of aluminum-containing antiperspirants and increased risk of breast cancer has been proposed (1), but studies have not been able to establish a clear link (3).

Uses/Sources

Aluminium octadecanoate is used in foods as a buffer, firming agent and neutralising agent.

Minimum Risk Level

Intermediate Oral: 1.0 mg/kg/day (4) Chronic Oral: 1.0 mg/kg/day (4)

Health Effects

Aluminum targets the nervous system and causes decreased nervous system performance and is associated with altered function of the blood-brain barrier. The accumulation of aluminum in the body may cause bone or brain diseases. High levels of aluminum have been linked to Alzheimer's disease. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (6, 7)

Symptoms

Inhalating aluminum dust causes coughing and abnormal chest X-rays. A small percentage of people are allergic to aluminium and experience contact dermatitis, digestive disorders, vomiting or other symptoms upon contact or ingestion of products containing aluminium. (6, 7)

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB11290

HMDB ID

HMDB0033476

FooDB ID

FDB011518

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

37867

PubChem Compound ID

12496

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Aluminium octadecanoate (CHEM001324)

Structure for CHEM001324: Aluminium octadecanoate