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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2023-02-21 17:22:07 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. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl propionate.
Structure
Data?1677000127
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 acidHMDB
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
Physiological effect
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.45931661259
DarkChem[M-H]-139.56531661259
DeepCCS[M+H]+143.68530932474
DeepCCS[M-H]-141.29630932474
DeepCCS[M-2H]-176.76230932474
DeepCCS[M+Na]+151.95830932474
AllCCS[M+H]+143.032859911
AllCCS[M+H-H2O]+139.132859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-145.832859911
AllCCS[M+Na-2H]-146.932859911
AllCCS[M+HCOO]-148.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Methyl-5-thiazolyl)ethyl propionateCCC(=O)OCCC1=C(C)N=CS12081.3Standard polar33892256
2-(4-Methyl-5-thiazolyl)ethyl propionateCCC(=O)OCCC1=C(C)N=CS11417.6Standard non polar33892256
2-(4-Methyl-5-thiazolyl)ethyl propionateCCC(=O)OCCC1=C(C)N=CS11522.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9600000000-b2f2a033f48be5b007282017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 10V, Positive-QTOFsplash10-0udi-5690000000-02d54cf1b154110565e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 20V, Positive-QTOFsplash10-056r-6910000000-e1216959c4be1fcd2d472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 40V, Positive-QTOFsplash10-0a6r-9300000000-d7f63eff1c29527600bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 10V, Negative-QTOFsplash10-052b-7900000000-0521af08878c9e8afd4c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 20V, Negative-QTOFsplash10-05fr-9200000000-91a10a5c6612fa834f122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 40V, Negative-QTOFsplash10-0ab9-9000000000-07cd56384442786aa3162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 10V, Positive-QTOFsplash10-0fbc-0930000000-c746eadd1c9603ab3b812021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 20V, Positive-QTOFsplash10-03dl-1900000000-de61159c37bdc1d6d8722021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 40V, Positive-QTOFsplash10-03fr-4900000000-69bcc9b7de19101bd4552021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 10V, Negative-QTOFsplash10-0006-1900000000-1f8fdef247d2adc17f592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 20V, Negative-QTOFsplash10-074i-9700000000-b2bea0fab0248fbd1e022021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl propionate 40V, Negative-QTOFsplash10-0bt9-9400000000-3857ed2c959f0eca842e2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .