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Showing Compound Acesulfame K (FDB012173)

Record Information
Version1.0
Creation date2010-04-08 22:10:02 UTC
Update date2018-05-02 11:58:24 UTC
Primary IDFDB012173
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAcesulfame K
DescriptionADI 15 mg/kg (1991). Intense-type sweetener permitted at 300-5500 ppm in foods. Sweetness approx. 200 x sucrose Acesulfame potassium is a calorie-free artificial sweetener, also known as Acesulfame K or Ace K (K being the symbol for potassium), and marketed under the trade names Sunett and Sweet One. In the European Union, it is known under the E number (additive code) E950. It was discovered accidentally in 1967 by German chemist Karl Clauss at Hoechst AG (now Nutrinova). In chemical structure, acesulfame potassium is the potassium salt of 6-methyl-1,2,3- oxathiazine-4(3H)-one 2,2-dioxide. It is a white crystalline powder with molecular formula C4H4KNO4S and a molecular weight of 201.24.
CAS Number55589-62-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Acesulphame KGenerator
Acesulfame sodiumMeSH
Acetosulfam, potassium saltMeSH
Acetosulfame calciumMeSH
Acetosulfam potassiumMeSH
Acesulfam-KMeSH
Acesulfame calciumMeSH
AcetosulfamMeSH
Acetosulfam, sodium saltMeSH
AcetosulfameMeSH
Acesulfame Kdb_source
Acesulfame potassiumbiospider
Acesulfame-kbiospider
E950db_source
H 733293db_source
Hoe 095Kdb_source
Predicted Properties
PropertyValueSource
logP-0.55ChemAxon
pKa (Strongest Acidic)3.02ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.47 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.54 m³·mol⁻¹ChemAxon
Polarizability13.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H5KNO4S
IUPAC namepotassium 6-methyl-3,4-dihydro-1,2λ⁶,3-oxathiazine-2,2,4-trione
InChI IdentifierInChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1
InChI KeyWBZFUFAFFUEMEI-UHFFFAOYSA-N
Isomeric SMILES[K+].CC1=CC(=O)NS(=O)(=O)O1
Average Molecular Weight202.25
Monoisotopic Molecular Weight201.957635204
Classification
Description Belongs to the class of organic compounds known as organic sulfuric acids and derivatives. These are organic compounds containing the sulfuric acid or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic sulfuric acids and derivatives
Sub ClassNot Available
Direct ParentOrganic sulfuric acids and derivatives
Alternative Parents
Substituents
  • Organic sulfuric acid or derivatives
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Organic alkali metal salt
  • Azacycle
  • Oxacycle
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic potassium salt
  • Organopnictogen compound
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic cation
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Foods

Beverages:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointMp 225 dec. (on slow heating)DFC
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcesulfame K, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fcc-9300000000-f796a966d652c27de006Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1290000000-16b57dd952b12f851e612017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0gb9-9700000000-fd6c7c0ba26fb9e07b9a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f7c-9300000000-338deb9ea8f03dceb9022017-09-01View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID11074431
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33955
CRC / DFC (Dictionary of Food Compounds) IDGXR91-Z:HDX25-N
EAFUS ID3
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1314121
SuperScent IDNot Available
Wikipedia IDAcesulfame_K
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.
bitter
  1. 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
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference