Back to Compounds

Showing Compound 2-Ethyl-4-methylthiazole (FDB000926)

Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2019-11-26 02:55:38 UTC
Primary IDFDB000926
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number15679-12-6
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
2-Ethyl-4-methyl-1,3-thiazoleHMDB
2-Ethyl-4-methyl-thiazoleHMDB
4-Methyl-2-ethylthiazoleHMDB
FEMA 3680HMDB
4-methyl-2-ethylthiazolebiospider
Thiazole, 2-ethyl-4-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.36 g/LALOGPS
logP2.36ALOGPS
logP1.59ChemAxon
logS-2ALOGPS
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
Chemical FormulaC6H9NS
IUPAC name2-ethyl-4-methyl-1,3-thiazole
InChI IdentifierInChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3
InChI KeyVGRVKVGGUPOCMT-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=CS1
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
Classification
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 56.65%; H 7.13%; N 11.01%; S 25.21%DFC
Melting PointNot Available
Boiling PointBp728.5 160.6-161°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd44 1.03DFC
Refractive Indexn20D 1.5059DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Ethyl-4-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-00fr-9600000000-fcb56d74859075caaf2aSpectrum
GC-MS2-Ethyl-4-methylthiazole, non-derivatized, GC-MS Spectrumsplash10-00fr-9600000000-fcb56d74859075caaf2aSpectrum
Predicted GC-MS2-Ethyl-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01t9-6900000000-c1c5f7b9c4d00a61c3b6Spectrum
Predicted GC-MS2-Ethyl-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3721002050a6d5d847a02016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-3ae93ad43e23e6d4bfe52016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9100000000-7fc419bcdde21361300c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-496cf953b1001b7758092016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-975134ddcd88e46221802016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a8fb0a0567814f29222e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-123e44a774598c12f33b2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-7900000000-4c724a3e738eaab299ff2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zfu-9000000000-0bfa41a990d95a208c232021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-b0e1bc6c5875b12a72742021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-9500000000-35e7789b677ac251da0f2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pi3-9000000000-fd7e598c1b8afac522172021-09-25View Spectrum
NMRNot Available
ChemSpider ID25534
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID27440
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29730
CRC / DFC (Dictionary of Food Compounds) IDBMX60-R:BMX60-R
EAFUS ID1265
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022921
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
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pistachio
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference