Showing Compound Sodium hydrogen carbonate (FDB015419)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:50 UTC

Update date

2019-11-26 03:11:34 UTC

Primary ID

FDB015419

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium hydrogen carbonate

Description

Leavening 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 Number

144-55-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
Baking soda	ChEBI
Bicarbonate OF soda	ChEBI
Bicarbonate of soda	biospider
Bicarbonate, sodium	MeSH
Bicarbonic acid OF soda	Generator
Carbonate monosodium salt	Generator
Carbonic acid monosodium salt	ChEBI
Carbonic acid monosodium salt, 8CI	db_source
Carbonic acid, monosodium salt	biospider
e 500	ChEBI

Showing 1 to 10 of 33 entries

Predicted Properties

Property	Value	Source
Water Solubility	764 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	0.25	ChemAxon
logS	0.96	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	20.34 m³·mol⁻¹	ChemAxon
Polarizability	3.86 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

CHNaO3

IUPAC name

sodium hydrogen carbonate

InChI Identifier

InChI=1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1

InChI Key

UIIMBOGNXHQVGW-UHFFFAOYSA-M

Isomeric SMILES

[Na+].OC([O-])=O

Average Molecular Weight

84.0066

Monoisotopic Molecular Weight

83.982338573

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.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Organic carbonic acids

Direct Parent

Organic 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 Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:32139 )
organic sodium salt (CHEBI:32139 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	6.3
Experimental Water Solubility	100 mg/mL at 25 oC	MERCK INDEX (1996)
Isoelectric point	Not Available
Mass Composition	C 14.30%; H 1.20%; Na 27.37%; O 57.14%	DFC
Melting Point	720 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Sodium hydrogen carbonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-001l-9000000000-1db7da28c301538fe679	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-0ccc0f772e56a171bf2d	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-7924447dda71a89a620d	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000x-9000000000-3351e6933670dabf942a	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-b4469c8051c17edab46a	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-b4469c8051c17edab46a	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b4469c8051c17edab46a	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C12603

Pubchem Compound ID

8953

Pubchem Substance ID

Not Available

ChEBI ID

32139

Phenol-Explorer ID

Not Available

DrugBank ID

DB01390

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

KBX78-Y:KBX78-Y

EAFUS ID

3414

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Sodium_bicarbonate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium hydrogen carbonate (FDB015419)

Structure for FDB015419 (Sodium hydrogen carbonate)