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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:17 UTC
Update Date2021-10-13 06:02:42 UTC
HMDB IDHMDB0029730
Secondary Accession Numbers
  • HMDB29730
Metabolite Identification
Common Name2-Ethyl-4-methylthiazole
Description2-Ethyl-4-methylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. 2-Ethyl-4-methylthiazole is a green, nutty, and pistachio tasting compound. 2-Ethyl-4-methylthiazole has been detected, but not quantified in, several different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, green vegetables, and robusta coffees (Coffea canephora). This could make 2-ethyl-4-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-4-methylthiazole.
Structure
Data?1582753456
Synonyms
ValueSource
2-Ethyl-4-methyl-1,3-thiazoleHMDB
2-Ethyl-4-methyl-thiazoleHMDB
4-Methyl-2-ethylthiazoleHMDB
FEMA 3680HMDB
Chemical FormulaC6H9NS
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
IUPAC Name2-ethyl-4-methyl-1,3-thiazole
Traditional Name2-ethyl-4-methyl-1,3-thiazole
CAS Registry Number15679-12-6
SMILES
CCC1=NC(C)=CS1
InChI Identifier
InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3
InChI KeyVGRVKVGGUPOCMT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point161.00 to 162.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility591.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP0.871 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.36 g/LALOGPS
logP10(2.36) g/LALOGPS
logP10(1.59) g/LChemAxon
logS10(-2) g/LALOGPS
pKa (Strongest Basic)3.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.93 m³·mol⁻¹ChemAxon
Polarizability14.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.4831661259
DarkChem[M-H]-122.0831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Ethyl-4-methylthiazole EI-B (Non-derivatized)splash10-00fr-9600000000-fcb56d74859075caaf2a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Ethyl-4-methylthiazole EI-B (Non-derivatized)splash10-00fr-9600000000-fcb56d74859075caaf2a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-4-methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-6900000000-c1c5f7b9c4d00a61c3b62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-4-methylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Ethyl-4-methylthiazole 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-Ethyl-4-methylthiazole 10V, Positive-QTOFsplash10-004i-0900000000-3721002050a6d5d847a02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 20V, Positive-QTOFsplash10-004i-0900000000-3ae93ad43e23e6d4bfe52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 40V, Positive-QTOFsplash10-0f6x-9100000000-7fc419bcdde21361300c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 10V, Negative-QTOFsplash10-004i-1900000000-496cf953b1001b7758092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 20V, Negative-QTOFsplash10-004i-4900000000-975134ddcd88e46221802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 40V, Negative-QTOFsplash10-00di-9000000000-a8fb0a0567814f29222e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 10V, Positive-QTOFsplash10-004i-1900000000-123e44a774598c12f33b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 20V, Positive-QTOFsplash10-004i-7900000000-4c724a3e738eaab299ff2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 40V, Positive-QTOFsplash10-0zfu-9000000000-0bfa41a990d95a208c232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 10V, Negative-QTOFsplash10-004i-1900000000-b0e1bc6c5875b12a72742021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 20V, Negative-QTOFsplash10-00fr-9500000000-35e7789b677ac251da0f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Ethyl-4-methylthiazole 40V, Negative-QTOFsplash10-0pi3-9000000000-fd7e598c1b8afac522172021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart 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 IDFDB000926
KNApSAcK IDNot Available
Chemspider ID25534
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound27440
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022921
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .