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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:32:18 UTC
Update Date2021-10-13 06:02:43 UTC
HMDB IDHMDB0029732
Secondary Accession Numbers
  • HMDB29732
Metabolite Identification
Common Name5-Ethyl-4-methylthiazole
Description5-Ethyl-4-methylthiazole, also known as thiazole, 4-methyl-5-ethyl, belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. Based on a literature review very few articles have been published on 5-Ethyl-4-methylthiazole.
Structure
Data?1582753457
Synonyms
ValueSource
5-Ethyl-4-methyl-thiazoleHMDB
Thiazole, 4-methyl-5-ethylHMDB
Chemical FormulaC6H9NS
Average Molecular Weight127.207
Monoisotopic Molecular Weight127.045569983
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number31883-01-9
SMILESNot Available
InChI Identifier
InChI=1S/C6H9NS/c1-3-6-5(2)7-4-8-6/h4H,3H2,1-2H3
InChI KeyXPQULTFBJPGINB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-Disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-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
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point181.00 to 182.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility591.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.694 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular PropertiesNot Available
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+123.15931661259
DarkChem[M-H]-119.71931661259

Predicted Kovats Retention Indices

Not Available
Spectra
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 IDFDB000928
KNApSAcK IDNot Available
Chemspider ID36889
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound40380
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1521211
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.. .