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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:42 UTC
Update Date2019-07-23 06:11:01 UTC
HMDB IDHMDB0032418
Secondary Accession Numbers
  • HMDB32418
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl butanoate
Description2-(4-Methyl-5-thiazolyl)ethyl butanoate 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 butanoate is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl butanoate.
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl butanoic acidGenerator
2-(4-Methylthiazol-5-yl)ethyl butyrateHMDB
2-(4-Methyl-1,3-thiazol-5-yl)ethyl butanoic acidGenerator
Chemical FormulaC10H15NO2S
Average Molecular Weight213.297
Monoisotopic Molecular Weight213.082349419
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate
CAS Registry Number94159-31-6
SMILES
CCCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3
InChI KeyGDRZNYCKSKHESZ-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
  • Fatty acid ester
  • Fatty acyl
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.31 g/LALOGPS
logP10(2.69) g/LALOGPS
logP10(2) g/LChemAxon
logS10(-2.8) g/LALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity55.7 m³·mol⁻¹ChemAxon
Polarizability23.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.43831661259
DarkChem[M-H]-142.831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01xx-9600000000-56fe3181c62f576341582017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 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 butanoate 10V, Positive-QTOFsplash10-03di-5790000000-f552a33081afb5c28f902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Positive-QTOFsplash10-004i-7910000000-b12b223ef107ded26b5e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Positive-QTOFsplash10-004l-9200000000-99629a6c638b517d7dd12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Negative-QTOFsplash10-03xr-9360000000-2b10a5fb120267681ef92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Negative-QTOFsplash10-00kr-9200000000-a37fadfdd4fc9dec76fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Negative-QTOFsplash10-00ko-9000000000-d91ed8efa1438a54bbe42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Negative-QTOFsplash10-01ox-2910000000-13cfdb6e851916fbca642021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Negative-QTOFsplash10-08mm-8900000000-7dd1ba721562264c11912021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Negative-QTOFsplash10-0bt9-9500000000-fa09377fc6894c75fc152021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 10V, Positive-QTOFsplash10-03fr-1970000000-1bc53c742feafab838c62021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 20V, Positive-QTOFsplash10-03di-2900000000-a673afe7dfd7754126342021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl butanoate 40V, Positive-QTOFsplash10-03di-4900000000-29a66d376981d04372ce2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB009861
KNApSAcK IDNot Available
Chemspider ID2289906
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3023838
PDB IDNot Available
ChEBI ID10979
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.. .