POTASSIUM BENZOATE

Relevant Data

Food Additives Approved by WHO:

POTASSIUM BENZOATE [show]

Food Additives Approved by European Union:

Potassium benzoate [show]

General Information

Mainterm	POTASSIUM BENZOATE
Doc Type	ASP
CAS Reg.No.(or other ID)	582-25-2
Regnum	177.1210 166.110

From www.fda.gov

Computed Descriptors

2D Structure
CID	23661960
IUPAC Name	potassium;benzoate
InChI	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
Canonical SMILES	C1=CC=C(C=C1)C(=O)[O-].[K+]
Molecular Formula	C7H5KO2·3H2O
Wikipedia	potassium benzoate

From Pubchem

Computed Properties

Property Name	Property Value
Molecular Weight	160.213
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	108.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M A A A Q A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D A C A m A A w C I A A A A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A F R C A M Q A k w A E I i Y e I y C C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	40.1
Monoisotopic Mass	159.993
Exact Mass	159.993
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

From Pubchem

Taxonomic Classification

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids
Alternative Parents	Organic potassium salts Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Carboxylic acids Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
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
Description	This compound 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.

From ClassyFire