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Showing Compound Sodium hydrogen carbonate (FDB015419)

Record Information
Version1.0
Creation date2010-04-08 22:11:50 UTC
Update date2019-11-26 03:11:34 UTC
Primary IDFDB015419
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameSodium hydrogen carbonate
DescriptionLeavening agent; component of self-raising flour. pH control agent for foods Sodium bicarbonate or sodium hydrogen carbonate is the chemical compound with the formula NaHCO3. Sodium bicarbonate is a white solid that is crystalline but often appears as a fine powder. It has a slightly salty, alkaline taste resembling that of washing soda (sodium carbonate). It is a component of the mineral natron and is found dissolved in many mineral springs. The natural mineral form, nahcolite, is found in dissolved form in bile, where it serves to neutralize the acidity of the hydrochloric acid produced by the stomach, and is excreted into the duodenum of the small intestine via the bile duct. It is also produced artificially.
CAS Number144-55-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Baking sodaChEBI
Bicarbonate OF sodaChEBI
Carbonic acid monosodium saltChEBI
e 500ChEBI
e-500ChEBI
e500ChEBI
NaHCO3ChEBI
NatriumhydrogenkarbonatChEBI
Sodium acid carbonateChEBI
Sodium hydrogen carbonateChEBI
MeylonKegg
NeutKegg
Sodium hydrogencarbonateKegg
Bicarbonic acid OF sodaGenerator
Carbonate monosodium saltGenerator
Sodium acid carbonic acidGenerator
Sodium hydrogen carbonic acidGenerator
Sodium hydrogencarbonic acidGenerator
Sodium bicarbonic acidGenerator
Hydrogen carbonate, sodiumMeSH
Soda, bakingMeSH
Bicarbonate, sodiumMeSH
Sodium bicarbonateChEBI
Bicarbonate of sodabiospider
Carbonic acid monosodium salt, 8CIdb_source
Carbonic acid, monosodium saltbiospider
E500?db_source
Monosodium carbonatebiospider
Monosodium hydrogen carbonatebiospider
Sodium bicarbonate (Na(HCO3))biospider
Sodium bicarbonate, JAN, USANdb_source
Sodium bicarbonate(1:1)biospider
Sodium carbonate (NaHCO3)biospider
Predicted Properties
PropertyValueSource
Water Solubility764 g/LALOGPS
logP-0.06ALOGPS
logP0.25ChemAxon
logS0.96ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity20.34 m³·mol⁻¹ChemAxon
Polarizability3.86 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaCHNaO3
IUPAC namesodium hydrogen carbonate
InChI IdentifierInChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
InChI KeyUIIMBOGNXHQVGW-UHFFFAOYSA-M
Isomeric SMILES[Na+].OC([O-])=O
Average Molecular Weight84.0066
Monoisotopic Molecular Weight83.982338573
Classification
Description Belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic carbonic acids and derivatives
Sub ClassOrganic carbonic acids
Direct ParentOrganic carbonic acids
Alternative Parents
Substituents
  • Carbonate salt
  • Carbonic acid
  • Organic alkali metal salt
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic sodium salt
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 14.30%; H 1.20%; Na 27.37%; O 57.14%DFC
Melting Point720 oC
Boiling PointNot Available
Experimental Water Solubility100 mg/mL at 25 oCMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKa6.3
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSSodium hydrogen carbonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001l-9000000000-1db7da28c301538fe679Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-0ccc0f772e56a171bf2d2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-7924447dda71a89a620d2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9000000000-3351e6933670dabf942a2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-9000000000-b4469c8051c17edab46a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-9000000000-b4469c8051c17edab46a2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b4469c8051c17edab46a2019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDC12603
Pubchem Compound ID8953
Pubchem Substance IDNot Available
ChEBI ID32139
Phenol-Explorer IDNot Available
DrugBank IDDB01390
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDKBX78-Y:KBX78-Y
EAFUS ID3414
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDSodium_bicarbonate
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference