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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2019-07-23 06:11:01 UTC
HMDB IDHMDB0032424
Secondary Accession Numbers
  • HMDB32424
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl propionate
Description2-(4-Methyl-5-thiazolyl)ethyl propionate, also known as 5-thiazoleethanol, 4-methyl-, 5-propanoate, belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 2-(4-Methyl-5-thiazolyl)ethyl propionate is a moderately basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl propionate is a nutty and roasted tasting compound. Outside of the human body,.
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl propionic acidGenerator
5-Thiazoleethanol, 4-methyl-, 5-propanoateHMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl propanoic acidGenerator
Chemical FormulaC9H13NO2S
Average Molecular Weight199.27
Monoisotopic Molecular Weight199.066699355
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl propanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl propanoate
CAS Registry Number324742-96-3
SMILES
CCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C9H13NO2S/c1-3-9(11)12-5-4-8-7(2)10-6-13-8/h6H,3-5H2,1-2H3
InChI KeyKXYXTLJGFPUWOE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.56 g/LALOGPS
logP2.3ALOGPS
logP1.56ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.1 m³·mol⁻¹ChemAxon
Polarizability21.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9600000000-b2f2a033f48be5b00728Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-5690000000-02d54cf1b154110565e1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-056r-6910000000-e1216959c4be1fcd2d47Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9300000000-d7f63eff1c29527600bdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-052b-7900000000-0521af08878c9e8afd4cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fr-9200000000-91a10a5c6612fa834f12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ab9-9000000000-07cd56384442786aa316Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009867
KNApSAcK IDNot Available
Chemspider ID21105956
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound29933357
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .