Record Information
Version1.0
Creation date2010-04-08 22:09:39 UTC
Update date2015-07-20 22:40:35 UTC
Primary IDFDB011452
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAluminium octanoate
DescriptionUsed in foods as a binder, emulsifier and anticaking agent
CAS Number6028-57-5
Structure
Thumb
Synonyms
SynonymSource
Aluminium caprylatedb_source
Aluminium octanoatedb_source
Aluminium trioctanoatebiospider
Aluminum caprylatebiospider
Aluminum octanoatebiospider
Octanoic acid, aluminum saltbiospider
Octanoic acid, aluminum salt (3:1)biospider
Predicted Properties
PropertyValueSource
Water Solubility7.4e-05 g/LALOGPS
logP7.44ALOGPS
logP2.7ChemAxon
logS-6.8ALOGPS
pKa (Strongest Acidic)5.19ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity51.11 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC24H45AlO6
IUPAC namealuminium(3+) ion trioctanoate
InChI IdentifierInChI=1S/3C8H16O2.Al/c3*1-2-3-4-5-6-7-8(9)10;/h3*2-7H2,1H3,(H,9,10);/q;;;+3/p-3
InChI KeyInChIKey=VAROLYSFQDGFMV-UHFFFAOYSA-K
Isomeric SMILES[Al+3].CCCCCCCC([O-])=O.CCCCCCCC([O-])=O.CCCCCCCC([O-])=O
Average Molecular Weight457
Monoisotopic Molecular Weight456
Classification
ClassificationNot classified
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.13%; H 9.93%; Al 5.91%; O 21.02%DFC
Melting PointMp 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, Positivesplash10-03di-0000900000-0f07ef35d3ee5e37d29eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000900000-0f07ef35d3ee5e37d29eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-0000900000-0f07ef35d3ee5e37d29eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000900000-b183d7cb27c5de3741ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0000900000-b183d7cb27c5de3741ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0000900000-b183d7cb27c5de3741ffView in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID62602
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33416
CRC / DFC (Dictionary of Food Compounds) IDGOS72-O:GOW43-A
EAFUS ID145
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