Record Information
Version1.0
Creation date2010-04-08 22:09:41 UTC
Update date2018-05-28 23:30:46 UTC
Primary IDFDB011518
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAluminium octadecanoate
DescriptionIt is used in foods as a buffer, firming agent and neutralising agent.
CAS Number637-12-7
Structure
Thumb
Synonyms
SynonymSource
Aluminum stearateChEBI
Aluminum(III) stearateChEBI
Octadecanoic acid, aluminum saltChEBI
Aluminum stearic acidGenerator
Aluminium octadecanoic acidGenerator
Aluminum(III) stearic acidGenerator
Octadecanoate, aluminum saltGenerator
Aluminium octadecanoatedb_source
Aluminium stearatedb_source
Aluminium trioctadecanoatebiospider
Aluminium tristearatebiospider
Aluminum (III) stearatebiospider
Aluminum octadecanoatebiospider
Aluminum trioctadecanoatebiospider
Aluminum tristearatebiospider
Monoaluminum stearatebiospider
Stearic acid, aluminum saltbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.0e-05 g/LALOGPS
logP10.81ALOGPS
logP7.15ChemAxon
logS-7.9ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity97.12 m³·mol⁻¹ChemAxon
Polarizability38.17 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC54H105AlO6
IUPAC namealuminium(3+) ion trioctadecanoate
InChI IdentifierInChI=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 KeyCEGOLXSVJUTHNZ-UHFFFAOYSA-K
Isomeric SMILES[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Average Molecular Weight877.3894
Monoisotopic Molecular Weight876.772654533
Classification
DescriptionThis compound 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-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 FrameworkNot Available
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 73.92%; H 12.06%; Al 3.08%; O 10.94%DFC
Melting PointMp 117-120°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0000000090-833a986fbd8eb40421d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0000000090-833a986fbd8eb40421d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-0000000090-833a986fbd8eb40421d9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000000090-fe5472ec0ba91da0eed0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0000000090-fe5472ec0ba91da0eed0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-0000000090-fe5472ec0ba91da0eed0View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12496
Pubchem Substance IDNot Available
ChEBI ID37867
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33476
CRC / DFC (Dictionary of Food Compounds) IDGPO84-G:GPY09-L
EAFUS ID155
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference