Showing Compound Sodium benzoate (FDB019869)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:38 UTC

Update date

2015-07-21 06:39:25 UTC

Primary ID

FDB019869

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium benzoate

Description

Antimicrobial preservative in foods, e.g. margarine and artificially sweetened fruit preserves. Flavouring agent and adjuvant Sodium benzoate is a preservative. It is bacteriostatic and fungistatic under acidic conditions. It is used most prevalently in acidic foods such as salad dressings (vinegar), carbonated drinks (carbonic acid), jams and fruit juices (citric acid), pickles (vinegar), and condiments. It is also found in alcohol-based mouthwash and silver polish[citation needed]. It can also be found in cough syrups like Robitussin. Sodium benzoate is declared on a product label as 'sodium benzoate' or E211.

CAS Number

532-32-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Benzoic acid, sodium salt	ChEBI
e211	ChEBI
Benzoate, sodium salt	Generator
Sodium benzoic acid	Generator
Benzoate, sodium	MeSH
Antimol	biospider
Benzoate sodium	biospider
Benzoic acid sodium salt	biospider
Benzoic acid, sodium salt (1:1)	biospider
Carboxybenzene sodium salt	biospider
E211	db_source
FEMA 3025	db_source
Sobenate	biospider
Sodium benzoate	db_source
Sodium benzoate (JP15/NF)	biospider
Sodium benzoate (TN)	biospider
Sodium benzoate [usan:jan]	biospider
Ucephan	biospider

Predicted Properties

Property	Value	Source
Water Solubility	12.2 g/L	ALOGPS
logP	1.29	ALOGPS
logP	1.63	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	44.15 m³·mol⁻¹	ChemAxon
Polarizability	11.53 Å³	ChemAxon
Number of Rings	1	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

C7H5NaO2

IUPAC name

sodium benzoate

InChI Identifier

InChI=1S/C7H6O2.Na/c8-7(9)6-4-2-1-3-5-6;/h1-5H,(H,8,9);/q;+1/p-1

InChI Key

WXMKPNITSTVMEF-UHFFFAOYSA-M

Isomeric SMILES

[Na+].[O-]C(=O)C1=CC=CC=C1

Average Molecular Weight

144.1032

Monoisotopic Molecular Weight

144.018724079

Classification

Description

Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acids

Alternative Parents

Substituents

Benzoic acid
Benzoyl
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 58.34%; H 3.50%; Na 15.95%; O 22.21%	DFC
Melting Point	>300 oC
Boiling Point	Not Available
Experimental Water Solubility	556 mg/mL at 25 oC	BUDAVARI,S et al. (1989)
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-624a6d93d084037dbdab	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-4f00a4c570cc1bf9fe5c	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-6900000000-417b98beba21fd729318	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-1fcdc8d07f904bd78cea	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k92-0900000000-6543f3b975082d6ffd4c	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-114i-9500000000-2487b974c7573f5afd48	2019-02-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C13403

Pubchem Compound ID

517055

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

GOG67-I:MDQ71-S

EAFUS ID

3413

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

rw1034681

SuperScent ID

Not Available

Wikipedia ID

Sodium_benzoate

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
odorless	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium benzoate (FDB019869)

Structure for FDB019869 (Sodium benzoate)