Record Information
Version1.0
Creation date2010-04-08 22:04:46 UTC
Update date2018-01-23 18:46:55 UTC
Primary IDFDB000926
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethyl-4-methylthiazole
DescriptionOrganoleptic, occurring mainly in coffee aroma, also cooked uncured pork and fennel. Flavouring agent. 2-Ethyl-4-methylthiazole is found in coffee and coffee products, animal foods, and green vegetables.
CAS Number15679-12-6
Structure
Thumb
Synonyms
SynonymSource
2-Ethyl-4-methyl-thiazoleHMDB
4-Methyl-2-ethylthiazoleHMDB
FEMA 3680HMDB
2-Ethyl-4-methyl-1,3-thiazoleHMDB
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Physico-Chemical Properties - Experimental
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9600000000-fcb56d74859075caaf2aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00fr-9600000000-fcb56d74859075caaf2aView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-6900000000-c1c5f7b9c4d00a61c3b6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-3721002050a6d5d847a0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-3ae93ad43e23e6d4bfe5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9100000000-7fc419bcdde21361300cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1900000000-496cf953b1001b775809View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-4900000000-975134ddcd88e4622180View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a8fb0a0567814f29222eView in MoNA
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
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