Record Information
Version1.0
Creation date2010-04-08 22:13:00 UTC
Update date2015-07-20 23:37:17 UTC
Primary IDFDB017286
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium fumarate
DescriptionNutrient supplement Sodium fumarate, also called disodium fumarate, is a compound with the molecular formula Na2C4H2O4. It is the sodium salt of fumaric acid, used as an acidity regulator in processed foods. Sodium fumarate and fumaric acid are sometimes used as terminal electron acceptors in the cultivation of certain anaerobic microorganisms. It appears as an odourless, white, crystalline powder and is soluble in water.
CAS Number7704-73-6
Structure
Thumb
Synonyms
SynonymSource
e365ChEBI
Fumaric acid, disodium saltChEBI
Fumarate, disodium saltGenerator
Sodium fumaric acidGenerator
2-Butenedioic acid (E)-, sodium saltbiospider
Fumaric acid, sodium saltbiospider
Sodium 2-butenedioate, (E)-biospider
Sodium fumaratedb_source
Predicted Properties
PropertyValueSource
Water Solubility170 g/LALOGPS
logP0.28ALOGPS
logP-0.041ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.28 m³·mol⁻¹ChemAxon
Polarizability8.65 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H2Na2O4
IUPAC namedisodium (2E)-but-2-enedioate
InChI IdentifierInChI=1S/C4H4O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H,(H,5,6)(H,7,8);;/q;2*+1/p-2/b2-1+;;
InChI KeyMSJMDZAOKORVFC-SEPHDYHBSA-L
Isomeric SMILES[Na+].[Na+].[O-]C(=O)\C=C\C([O-])=O
Average Molecular Weight160.0358
Monoisotopic Molecular Weight159.974847902
Classification
Description belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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, Positivesplash10-03k9-1900000000-925fc2ebe6a5696f8725View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4900000000-095c785389defc765899View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fb9-9000000000-66c2279db1cc40b62ee4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-1c579ec1598a9a16d409View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-1c579ec1598a9a16d409View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0900000000-1c579ec1598a9a16d409View in MoNA
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6364607
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDCVQ85-P:KWY66-P
EAFUS ID3438
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1303191
SuperScent IDNot Available
Wikipedia IDSodium_fumarate
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