Record Information
Version1.0
Creation date2010-04-08 22:08:04 UTC
Update date2015-07-20 22:22:07 UTC
Primary IDFDB008403
Secondary Accession Numbers
  • FDB029778
Chemical Information
FooDB NameEthyl maltol
DescriptionEthyl maltol, also known as E637 or fema 3487, belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Ethyl maltol is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl maltol is a sweet, bitter, and candy tasting compound.
CAS Number4940-11-8
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl-3-hydroxy-4-pyroneHMDB
2-Ethylpyromeconic acidHMDB
3-Hydroxy-2-ethyl-1,4-pyroneHMDB
3-Hydroxy-2-ethyl-4-pyroneHMDB
3-Hydroxy-2-ethyl-4H-pyran-4-oneHMDB
3-Hydroxy-2-ethyl-laquo gammaraquo -pyroneHMDB
e637HMDB
FEMA 3487HMDB
Ilekudinoside aHMDB
Veltol plusHMDB
EthylmaltolHMDB
Indium ethylmaltolHMDB
3-Hydroxy-2-ethyl-«gamma»-pyronebiospider
E637db_source
Ethyl maltoldb_source
Predicted Properties
PropertyValueSource
Water Solubility58.4 g/LALOGPS
logP0.34ALOGPS
logP1.07ChemAxon
logS-0.38ALOGPS
pKa (Strongest Acidic)9.53ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.25 m³·mol⁻¹ChemAxon
Polarizability13.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H8O3
IUPAC name2-ethyl-3-hydroxy-4H-pyran-4-one
InChI IdentifierInChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
InChI KeyYIKYNHJUKRTCJL-UHFFFAOYSA-N
Isomeric SMILESCCC1=C(O)C(=O)C=CO1
Average Molecular Weight140.1366
Monoisotopic Molecular Weight140.047344122
Classification
Description belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Heteroaromatic compound
  • Cyclic ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 60.00%; H 5.75%; O 34.25%DFC
Melting PointMp 90-91°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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01vo-7900000000-76867d3703f3c854f893JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00dj-8910000000-f84883a6e552d25dbb8fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-9b8b6ea9166c562f4c04JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-352cec1e0913cc4ce95eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-7ef4d63ccf78564b6830JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-80cc07e29097652798f5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-5900000000-512dc846e01abb868b1dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0k96-9100000000-3c73ccd7471d0f22b2ceJSpectraViewer
ChemSpider ID19804
ChEMBL IDCHEMBL121557
KEGG Compound IDC20362
Pubchem Compound ID21059
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31735
CRC / DFC (Dictionary of Food Compounds) IDDHQ34-Q:DHQ34-Q
EAFUS ID1246
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004171
SuperScent IDNot Available
Wikipedia IDNot Available
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
caramel
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
jam
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cotton
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
candy
  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
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference