Showing Compound Potassium benzoate (FDB019868)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:38 UTC

Update date

2025-11-19 02:26:13 UTC

Primary ID

FDB019868

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Potassium benzoate

Description

potassium benzoate 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. Based on a literature review a significant number of articles have been published on potassium benzoate.

CAS Number

582-25-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Potassium benzoic acid	Generator
Kendall brand OF benzoic acid sodium salt	MeSH
Benzoate, potassium	MeSH
Benzoic acid	MeSH
Ucephan	MeSH
Acid, benzoic	MeSH
Benzoic acid potassium salt	biospider
Benzoic acid, potassium salt	biospider
Benzoic acid, potassium salt (1:1)	biospider
E212	db_source
Potassium benzoate	db_source
Potassium benzoate (NF)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	10.8 g/L	ALOGPS
logP	1.1	ALOGPS
logP	1.63	ChemAxon
logS	-1.2	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

C7H5KO2

IUPAC name

potassium benzoate

InChI Identifier

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

InChI Key

XAEFZNCEHLXOMS-UHFFFAOYSA-M

Isomeric SMILES

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

Average Molecular Weight

160.2117

Monoisotopic Molecular Weight

159.992661265

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 potassium 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 52.48%; H 3.15%; K 24.40%; O 19.97%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
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, Positive	splash10-03di-0900000000-e2bc349f2b77743586af	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0900-0900000000-a25018738d6d7e74ef13	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0rkj-9500000000-cc5e3aa1cbc8bdb11eae	2019-02-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-aa8cf287a191972166e4	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-41801f816489ea77f53b	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-6a3501adc46c8307800f	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10921

ChEMBL ID

CHEMBL2105241

KEGG Compound ID

Not Available

Pubchem Compound ID

23661960

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:MDQ70-R

EAFUS ID

3109

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

Potassium_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

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Potassium benzoate (FDB019868)

Structure for FDB019868 (Potassium benzoate)