Record Information
Version1.0
Creation date2010-04-08 22:10:40 UTC
Update date2018-05-29 01:04:36 UTC
Primary IDFDB013351
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium diphosphate
DescriptionIt is used in foods as a nutrient supplement and pH control agent
CAS Number7790-76-3
Structure
Thumb
Synonyms
SynonymSource
Ca2p2O7ChEBI
Calcium pyrophosphateChEBI
Diphosphoric acid, calcium salt (2:1)ChEBI
Calcium diphosphoric acidGenerator
Calcium pyrophosphoric acidGenerator
Diphosphate, calcium salt (2:1)Generator
Calcium pyrophosphate dihydrateMeSH
Calcium pyrophosphate, monohydrateMeSH
Diphosphate, calciumMeSH
Monohydrate calcium pyrophosphateMeSH
Pyrophosphate, calciumMeSH
Calcium pyrophosphate (2:1)MeSH
Pyrophosphate dihydrate, calciumMeSH
Calcium pyrophosphate (1:1)MeSH
Calcium pyrophosphate (1:2)MeSH
Pyrophosphate, monohydrate calciumMeSH
Calcium diphosphatedb_source
Calcium pyrophosphate (Ca2P2O7)db_source
Dicalcium diphosphatebiospider
Dicalcium pyrophosphatedb_source
Diphosphoric acid, calcium saltbiospider
Diphosphoric acid, calcium salt (1:2)biospider
Pyrophosphoric acid, calcium salt (1:2)biospider
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.61 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity21.04 m³·mol⁻¹ChemAxon
Polarizability9.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaCa2O7P2
IUPAC namedicalcium (phosphonatooxy)phosphonate
InChI IdentifierInChI=1S/2Ca.H4O7P2/c;;1-8(2,3)7-9(4,5)6/h;;(H2,1,2,3)(H2,4,5,6)/q2*+2;/p-4
InChI KeyJUNWLZAGQLJVLR-UHFFFAOYSA-J
Isomeric SMILES[Ca++].[Ca++].[O-]P([O-])(=O)OP([O-])([O-])=O
Average Molecular Weight254.099
Monoisotopic Molecular Weight253.837107688
Classification
DescriptionThis compound belongs to the class of chemical entities known as alkaline earth metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, 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 pyrophosphates
Alternative Parents
Substituents
  • Alkaline earth metal pyrophosphate
  • 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 31.55%; O 44.08%; P 24.38%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
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot AvailableView in JSpectraViewer
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID24632
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHTM18-S:HTM18-S
EAFUS ID481
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1227001
SuperScent IDNot Available
Wikipedia IDCalcium_pyrophosphate
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