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Showing Compound 2,5-Diethyl-4-methylthiazole (FDB019762)

Record Information
Version1.0
Creation date2010-04-08 22:14:34 UTC
Update date2019-11-26 03:17:50 UTC
Primary IDFDB019762
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,5-Diethyl-4-methylthiazole
Description2,5-Diethyl-4-methylthiazole 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. 2,5-Diethyl-4-methylthiazole is a green and nutty tasting compound. 2,5-Diethyl-4-methylthiazole has been detected, but not quantified in, potatos (Solanum tuberosum). This could make 2,5-diethyl-4-methylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,5-Diethyl-4-methylthiazole.
CAS Number41981-71-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Predicted Properties
PropertyValueSource
Water Solubility0.28 g/LALOGPS
logP3.52ALOGPS
logP2.68ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.51 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H13NS
IUPAC name2,5-diethyl-4-methyl-1,3-thiazole
InChI IdentifierInChI=1S/C8H13NS/c1-4-7-6(3)9-8(5-2)10-7/h4-5H2,1-3H3
InChI KeyAEVBKBWVXISVBJ-UHFFFAOYSA-N
Isomeric SMILESCCC1=NC(C)=C(CC)S1
Average Molecular Weight155.261
Monoisotopic Molecular Weight155.076870111
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
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 61.89%; H 8.44%; N 9.02%; S 20.65%DFC
Melting PointMp 87° (as picrate)DFC
Boiling PointBp11 81.5-82.5°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
Predicted GC-MS2,5-Diethyl-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6u-3900000000-21556928c32ec4ebd28fSpectrum
Predicted GC-MS2,5-Diethyl-4-methylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-5d61d988dfa6878f5bf22017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0900000000-882394e38ac9484517972017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9200000000-cdc32bea0e4076463fb12017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-6900000000-26d2c6de78757884af642017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-192a057d24e239a23a742017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01c0-9000000000-db38b53bdace30bd355c2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-ee6203af00d8b1a10b052021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-3900000000-a7560823e39e959536342021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01yo-9300000000-daf786f9ec4606d30d562021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-e36e4d7c974cfba99a422021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-2900000000-c77e1b9c51cb99f35abc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00e9-9200000000-6dbdd2280c2dd3537fad2021-09-22View Spectrum
NMRNot Available
ChemSpider ID452635
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID518856
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40075
CRC / DFC (Dictionary of Food Compounds) IDMCQ28-D:MCR51-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 IDrw1583751
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
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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