Record Information
Version1.0
Creation date2010-04-08 22:10:40 UTC
Update date2015-07-20 22:58:11 UTC
Primary IDFDB013356
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium phosphate (3:2)
DescriptionComponent of flour bleaching mixtures, anticaking agent, dietary supplement, flavouring ingredient
CAS Number7758-87-4
Structure
Thumb
Synonyms
SynonymSource
Ca3(PO4)2ChEBI
Calcigenol simpleChEBI
Calcium orthophosphateChEBI
Calcium phosphateChEBI
Calcium phosphate tribasicChEBI
SynthosChEBI
Tertiary calcium phosphateChEBI
Tribasic calcium phosphateChEBI
Tricalcium diphosphateChEBI
Tricalcium orthophosphateChEBI
Tricalcium phosphateChEBI
Calcium phosphoric acid (3:2)Generator
Calcium orthophosphoric acidGenerator
Calcium phosphoric acidGenerator
Calcium phosphoric acid tribasicGenerator
Tertiary calcium phosphoric acidGenerator
Tribasic calcium phosphoric acidGenerator
Tricalcium diphosphoric acidGenerator
Tricalcium orthophosphoric acidGenerator
Tricalcium phosphoric acidGenerator
Bone ashdb_source
Bone phosphate of limedb_source
BPLdb_source
Calcium phosphate (3:2), 9CI, 8CIdb_source
Calcium tertiary phosphatebiospider
FEMA 3081db_source
Phosphoric acid calcium(2+) salt (2:3)biospider
Phosphoric acid, calcium salt (2:3)biospider
Tricalcium bis(phosphate)biospider
Predicted Properties
PropertyValueSource
logP-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.29 m³·mol⁻¹ChemAxon
Polarizability4.93 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCa3O8P2
IUPAC nametricalcium diphosphate
InChI IdentifierInChI=1S/3Ca.2H3O4P/c;;;2*1-5(2,3)4/h;;;2*(H3,1,2,3,4)/q3*+2;;/p-6
InChI KeyQORWJWZARLRLPR-UHFFFAOYSA-H
Isomeric SMILES[Ca++].[Ca++].[Ca++].[O-]P([O-])([O-])=O.[O-]P([O-])([O-])=O
Average Molecular Weight310.177
Monoisotopic Molecular Weight309.794613465
Classification
DescriptionThis compound belongs to the class of chemical entities known as alkaline earth metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is an alkaline earth metal.
KingdomChemical entities
Super ClassInorganic compounds
ClassMixed metal/non-metal compounds
Sub ClassAlkaline earth metal oxoanionic compounds
Direct ParentAlkaline earth metal phosphates
Alternative Parents
Substituents
  • Alkaline earth metal phosphate
  • Inorganic calcium salt
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionCa 38.76%; O 41.27%; P 19.97%DFC
Melting PointNot Available
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
SpectraNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC08136
Pubchem Compound ID24456
Pubchem Substance IDNot Available
ChEBI ID9679
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHTM71-D:HTM71-D
EAFUS ID478
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1607071
SuperScent IDNot Available
Wikipedia IDTricalcium_phosphate
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
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference