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Showing Compound Potassium sorbate (FDB019862)

Record Information
Version1.0
Creation date2010-04-08 22:14:38 UTC
Update date2018-05-29 01:43:37 UTC
Primary IDFDB019862
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePotassium sorbate
Descriptionpotassium sorbate 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. Based on a literature review a significant number of articles have been published on potassium sorbate.
CAS Number24634-61-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Potassium (e,e)-2,4-hexadienoateChEBI
Potassium (e,e)-sorbateChEBI
Potassium trans,trans-2,4-hexadienoateChEBI
Potassium trans,trans-sorbateChEBI
Potassium (e,e)-2,4-hexadienoic acidGenerator
Potassium (e,e)-sorbic acidGenerator
Potassium trans,trans-2,4-hexadienoic acidGenerator
Potassium trans,trans-sorbic acidGenerator
Potassium sorbic acidGenerator
2,4-Hexadienoic acid potassium saltbiospider
2,4-Hexadienoic acid potassium salt, (E,E)-biospider
2,4-Hexadienoic acid, (E,E)-, potassium saltbiospider
2,4-Hexadienoic acid, potassium salt (1:1)biospider
2,4-Hexadienoic acid, potassium salt (1:1), (2E,4E)-biospider
2,4-Hexadienoic acid, potassium salt, (2E,4E)-biospider
2,4-Hexadienoic acid, potassium salt, (E,E)-biospider
2,4-Hexadienoic acid, potassium salt, (E,E)- (9CI)biospider
BB powderbiospider
E202db_source
FEMA 2921db_source
potassium (2E,4E)-hexa-2,4-dienoatebiospider
Potassium (e,e')-sorbatebiospider
Potassium (E,E)-2,4-hexadienoatebiospider
Potassium (E,E)-hexa-2,4-dienoatebiospider
Potassium 2,4-hexadienoatebiospider
Potassium 2,4-hexadienoate, (E,E)-biospider
potassium hexa-2,4-dienoatebiospider
Potassium sorbatedb_source
Potassium sorbate (e)biospider
Potassium sorbate (NF)biospider
Potassium sorbate [usan]biospider
Sorbic acid potassium saltbiospider
Sorbic acid, potassium saltbiospider
Sorbic acid, potassium salt, (e,e)-biospider
Sorbistat Kdb_source
Sorbistat potassiumbiospider
Sorbistat-potassiumbiospider
trans,trans-2,4-Hexadienoic acid potassium saltbiospider
Unistat Kdb_source
Predicted Properties
PropertyValueSource
Water Solubility11.9 g/LALOGPS
logP1.55ALOGPS
logP1.45ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area40.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.12 m³·mol⁻¹ChemAxon
Polarizability11.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H7KO2
IUPAC namepotassium (2E,4E)-hexa-2,4-dienoate
InChI IdentifierInChI=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 KeyCHHHXKFHOYLYRE-STWYSWDKSA-M
Isomeric SMILES[K+].C\C=C\C=C\C([O-])=O
Average Molecular Weight150.2169
Monoisotopic Molecular Weight150.008311329
Classification
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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-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 FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.97%; H 4.70%; K 26.03%; O 21.30%DFC
Melting Point270 °C (decomposition)
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zgj-4900000000-9af2b785d3f1188309cd2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0zfr-7900000000-19716227f93059eb0ffe2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zic-9100000000-fc89c00b540041b146ee2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-1900000000-b267906aa83347d73fcf2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-4900000000-cef5ca58b328be76f0b82019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0297-9000000000-f9f844aedcd3a85290972019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23676745
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDGMZ10-P:MDO93-Q
EAFUS ID3149
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1033961
SuperScent IDNot Available
Wikipedia IDPotassium_sorbate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
odorless
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference