Record Information
Version1.0
Creation date2010-04-08 22:14:57 UTC
Update date2015-07-21 06:44:34 UTC
Primary IDFDB020320
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium diglutamate
DescriptionFlavour enhancer; salt substitute Calcium diglutamate, sometimes abbreviated CDG and also called calcium glutamate, is a compound with formula Ca(C5H8NO4)2. It is a calcium acid salt of glutamic acid. CDG is a flavor enhancer (E number E623) ? it is the calcium analog of monosodium glutamate (MSG). Because the glutamate is the actual flavor-enahancer, DCG has the same flavor-enhancing properties as MSG, but without the increased sodium content. As a soluble source of calcium ions, this chemical is also used as a first-aid treatment for exposure to hydrofluoric acid.
CAS Number5996-22-5
Structure
Thumb
Synonyms
SynonymSource
Calcium diglutamatedb_source
E623db_source
Predicted Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP1.74ALOGPS
logP1.73ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)6.07ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity92.16 m³·mol⁻¹ChemAxon
Polarizability31.78 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC16H15N3O3
IUPAC nameethyl 3-methyl-7-oxo-2-phenyl-1H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxylate
InChI IdentifierInChI=1S/C16H15N3O3/c1-3-22-16(21)12-9-17-14-10(2)13(18-19(14)15(12)20)11-7-5-4-6-8-11/h4-9,18H,3H2,1-2H3
InChI KeyDVXPSCPBKPUDFJ-UHFFFAOYSA-N
Isomeric SMILESCCOC(=O)C1=CN=C2N(NC(=C2C)C2=CC=CC=C2)C1=O
Average Molecular Weight297.3086
Monoisotopic Molecular Weight297.111341361
Classification
DescriptionThis compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Pyrimidine-5-carboxylic acid or derivatives
  • Pyrimidine-5-carboxylic acid
  • Pyrazolopyrimidine
  • Pyrimidone
  • Benzenoid
  • Pyrimidine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • Lactam
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 36.14%; H 4.85%; Ca 12.06%; N 8.43%; O 38.52%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, Positivesplash10-0002-0090000000-52d18ce1425ed757121cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0umj-0090000000-9501e50a3e72c8a25513View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-2940000000-ad719d60131f7f24887bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-0090000000-4fcc88210c1f89b36860View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006t-0790000000-c8f37a9520172042da1bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00dm-5970000000-3e0570ba55a0ef4baeb3View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID764175
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDHHT64-G:MNY30-L
EAFUS ID457
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1594421
SuperScent IDNot Available
Wikipedia IDCalcium_diglutamate
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