Record Information
Version1.0
Creation date2010-04-08 22:09:41 UTC
Update date2018-05-28 23:30:45 UTC
Primary IDFDB011517
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium octadecanoate
DescriptionIt is used in foods as a flavouring adjuvant, lubricant, release agent, stabiliser and thickener, binder, emulsifier and anticaking agent.
CAS Number1592-23-0
Structure
Thumb
Synonyms
SynonymSource
Calcium bis(stearate)biospider
Calcium dioctadecanoatebiospider
Calcium distearatebiospider
Calcium octadecanoatedb_source
Calcium stearatedb_source
Octadecanoic acid, calcium saltbiospider
Stearic acid, calcium saltbiospider
Predicted Properties
PropertyValueSource
Water Solubility1.1e-05 g/LALOGPS
logP10.85ALOGPS
logP7.15ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count32ChemAxon
Refractivity97.12 m³·mol⁻¹ChemAxon
Polarizability38.16 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC36H70CaO4
IUPAC namecalcium dioctadecanoate
InChI IdentifierInChI=1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2
InChI KeyCJZGTCYPCWQAJB-UHFFFAOYSA-L
Isomeric SMILES[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O
Average Molecular Weight607.017
Monoisotopic Molecular Weight606.490001883
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
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Organic zwitterion
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 71.23%; H 11.62%; Ca 6.60%; O 10.54%DFC
Melting PointMp 150-156° (147-149°)DFC
Boiling PointNot Available
Experimental Water Solubility0.002 mg/mL at 35 oCDEMORSIER,A et al. (1987)
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
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID15324
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGPO84-G:GPY08-K
EAFUS ID485
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