Record Information
Version1.0
Creation date2010-04-08 22:14:34 UTC
Update date2019-11-26 03:17:49 UTC
Primary IDFDB019755
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethyl-4,5-dimethylthiazole
Description2-Ethyl-4,5-dimethylthiazole belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only. 2-Ethyl-4,5-dimethylthiazole is a burnt, cocoa, and hazelnut tasting compound. 2-Ethyl-4,5-dimethylthiazole has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2-ethyl-4,5-dimethylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Ethyl-4,5-dimethylthiazole.
CAS Number873-64-3
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl-4,5-dimethyl-1,3-thiazoleHMDB
4,5-Dimethyl-2-ethylthiazoleHMDB
9-Aminoacridine HCL H2OHMDB
9-Aminoacridine hydrochloride hydrateHMDB
9-Aminoacridine hydrochloride monohydrateHMDB
9-Aminoacridine, monohydrochloride, monohydrateHMDB
Acridin-9-amine hydrochloride hydrateHMDB
Acridin-9-ylamineHMDB
2-Ethyl-4,5-dimethylthiazolebiospider
9-Aminoacridine HCl H2Obiospider
acridin-9-amine hydrochloride hydratebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP2.8ALOGPS
logP2.23ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)3.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.98 m³·mol⁻¹ChemAxon
Polarizability16.28 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H11NS
IUPAC name2-ethyl-4,5-dimethyl-1,3-thiazole
InChI IdentifierInChI=1S/C7H11NS/c1-4-7-8-5(2)6(3)9-7/h4H2,1-3H3
InChI KeyBVOKJOZBJOWZNJ-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=C(C)S1
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
Classification
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted thiazoles. 2,4,5-Trisubstituted thiazoles are compounds containing a thiazole ring substituted at positions 2, 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4,5-trisubstituted thiazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 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:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.53%; H 7.85%; N 9.92%; S 22.70%DFC
Melting PointNot Available
Boiling PointBp 185°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Ethyl-4,5-dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-000f-9600000000-2cc713210b2f7fc89570Spectrum
GC-MS2-Ethyl-4,5-dimethylthiazole, non-derivatized, GC-MS Spectrumsplash10-000f-9600000000-2cc713210b2f7fc89570Spectrum
Predicted GC-MS2-Ethyl-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-3900000000-65120fb4f1fab0db1169Spectrum
Predicted GC-MS2-Ethyl-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-7af8cba47a9a40470a252017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-ec7e078d87121232979e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udl-9200000000-514a63017a2a2b7b078d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-7900000000-962953293f2ac2af4bba2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-2a306b65330dbd7cb16e2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0g59-9000000000-1a2ea27bd484ebb4e3692017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-bdc3e49c65a1a16a4c752021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-37a0d47a478a4b9c83b02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kai-9100000000-78a4f13e1f5f7d2973402021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-fec4dfa34a1da2f6c6b32021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4l-9300000000-6d17de22f5600e3978972021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9000000000-1ebc42d0602b1a891d362021-09-25View Spectrum
NMRNot Available
ChemSpider ID456107
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID522877
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40068
CRC / DFC (Dictionary of Food Compounds) IDMCQ28-D:MCR44-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1576961
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
burnt
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
hazelnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cocoa
  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