ContaminantDB: POTASSIUM SORBATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:23:40 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007283

Identification

Common Name

POTASSIUM SORBATE

Class

Small Molecule

Description

A potassium salt having sorbate as the counterion.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium (e,e)-2,4-hexadienoate	ChEBI
Potassium (e,e)-sorbate	ChEBI
Potassium trans,trans-2,4-hexadienoate	ChEBI
Potassium trans,trans-sorbate	ChEBI
Potassium (e,e)-2,4-hexadienoic acid	Generator
Potassium (e,e)-sorbic acid	Generator
Potassium trans,trans-2,4-hexadienoic acid	Generator
Potassium trans,trans-sorbic acid	Generator
Potassium sorbic acid	Generator

Chemical Formula

C₆H₇KO₂

Average Molecular Mass

150.217 g/mol

Monoisotopic Mass

150.008 g/mol

CAS Registry Number

24634-61-5

IUPAC Name

potassium (2E,4E)-hexa-2,4-dienoate

Traditional Name

potassium (2E,4E)-hexa-2,4-dienoate

SMILES

[K+].C\C=C\C=C\C([O-])=O

InChI Identifier

InChI=1S/C6H8O2.K/c1-2-3-4-5-6(7)8;/h2-5H,1H3,(H,7,8);/q;+1/p-1/b3-2+,5-4+;

InChI Key

CHHHXKFHOYLYRE-STWYSWDKSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Unsaturated fatty acid
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
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

potassium salt (CHEBI:77868 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	11.9 g/L	ALOGPS
logP	1.55	ALOGPS
logP	1.45	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	5.01	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	2	ChemAxon
Refractivity	44.12 m³·mol⁻¹	ChemAxon
Polarizability	11.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0zgj-4900000000-9af2b785d3f1188309cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-7900000000-19716227f93059eb0ffe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zic-9100000000-fc89c00b540041b146ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-b267906aa83347d73fcf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-4900000000-cef5ca58b328be76f0b8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0297-9000000000-f9f844aedcd3a8529097	Spectrum