Record Information
Version1.0
Creation date2010-04-08 22:09:41 UTC
Update date2015-07-20 22:41:07 UTC
Primary IDFDB011518
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAluminium octadecanoate
DescriptionUsed in foods as a buffer, firming agent and neutralising agent
CAS Number637-12-7
Structure
Thumb
Synonyms
SynonymSource
Aluminium octadecanoatedb_source
Aluminium stearatedb_source
Aluminium trioctadecanoatebiospider
Aluminium tristearatebiospider
Aluminum (III) stearatebiospider
Aluminum octadecanoatebiospider
Aluminum stearatebiospider
Aluminum trioctadecanoatebiospider
Aluminum tristearatebiospider
Aluminum(III) stearatebiospider
Monoaluminum stearatebiospider
Octadecanoic acid, aluminum saltbiospider
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 KeyInChIKey=CEGOLXSVJUTHNZ-UHFFFAOYSA-K
Isomeric SMILES[Al+3].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Average Molecular Weight877
Monoisotopic Molecular Weight877
Classification
ClassificationNot classified
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