Record Information
Version1.0
Creation date2010-04-08 22:04:53 UTC
Update date2015-07-20 21:38:53 UTC
Primary IDFDB001225
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCalcium ascorbate
DescriptionAntioxidant Calcium ascorbate is a compound with formula CaC12H14O12. It is the calcium salt of ascorbic acid.
CAS Number5743-27-1
Structure
Thumb
Synonyms
SynonymSource
Calcium ascorbic acidGenerator
Ascorbic acid calcium saltbiospider
Calci-cbiospider
Calcium ascorbatedb_source
Calcium Ascorbate 1000mgbiospider
Calcium ascorbate anhydrousbiospider
Calcium ascorbate FCCbiospider
Calcium Ascorbate Pwr 1.3gm/1.25mlbiospider
Calcium diascorbatebiospider
Calcium l-ascorbatebiospider
E302db_source
Hemicalcium ascorbatebiospider
L-Ascorbic acid, calcium salt (2:1)biospider
Predicted Properties
PropertyValueSource
logP-1.9ChemAxon
pKa (Strongest Acidic)4.36ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area107.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity37.03 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16CaO12
IUPAC namecalcium bis(5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one)
InChI IdentifierInChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2
InChI KeyBLORRZQTHNGFTI-UHFFFAOYSA-N
Isomeric SMILES[Ca++].OCC(O)C1OC(=O)C(O)=C1O.OCC(O)C1OC(=O)C(O)=C1O
Average Molecular Weight392.326
Monoisotopic Molecular Weight392.026767131
Classification
Description belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentButenolides
Alternative Parents
Substituents
  • 2-furanone
  • Enoate ester
  • Alpha,beta-unsaturated carboxylic ester
  • Vinylogous acid
  • Carboxylic acid ester
  • Enediol
  • Lactone
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Oxacycle
  • Carbonyl group
  • Primary alcohol
  • Organooxygen compound
  • Organic oxygen compound
  • Alcohol
  • Organic oxide
  • Hydrocarbon derivative
  • Organic cation
  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 36.93%; H 3.62%; Ca 10.27%; O 49.19%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]10D +91 (c, 0.3 in H2O)DFC
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 ID21967
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDBWR05-S:BWR09-W
EAFUS ID447
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1098031
SuperScent IDNot Available
Wikipedia IDCalcium_ascorbate
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