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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:37:35 UTC
Update Date2023-02-21 17:27:39 UTC
HMDB IDHMDB0040086
Secondary Accession Numbers
  • HMDB40086
Metabolite Identification
Common Name2-Butyl-5-ethyl-4-methylthiazole
Description2-Butyl-5-ethyl-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-Butyl-5-ethyl-4-methylthiazole has been detected, but not quantified in, nuts. This could make 2-butyl-5-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-Butyl-5-ethyl-4-methylthiazole.
Structure
Data?1677000459
SynonymsNot Available
Chemical FormulaC10H17NS
Average Molecular Weight183.314
Monoisotopic Molecular Weight183.108170239
IUPAC Name2-butyl-5-ethyl-4-methyl-1,3-thiazole
Traditional Name2-butyl-5-ethyl-4-methyl-1,3-thiazole
CAS Registry Number86290-20-2
SMILES
CCCCC1=NC(C)=C(CC)S1
InChI Identifier
InChI=1S/C10H17NS/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3
InChI KeyDLQAOPSTXFKJFN-UHFFFAOYSA-N
Chemical Taxonomy
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
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.032 g/LALOGPS
logP4.57ALOGPS
logP3.57ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)3.78ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity53.71 m³·mol⁻¹ChemAxon
Polarizability22.42 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.69331661259
DarkChem[M-H]-138.75331661259
DeepCCS[M+H]+147.88730932474
DeepCCS[M-H]-144.82930932474
DeepCCS[M-2H]-181.57930932474
DeepCCS[M+Na]+157.00830932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.832859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.532859911
AllCCS[M-H]-146.632859911
AllCCS[M+Na-2H]-148.032859911
AllCCS[M+HCOO]-149.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Butyl-5-ethyl-4-methylthiazoleCCCCC1=NC(C)=C(CC)S11634.3Standard polar33892256
2-Butyl-5-ethyl-4-methylthiazoleCCCCC1=NC(C)=C(CC)S11329.3Standard non polar33892256
2-Butyl-5-ethyl-4-methylthiazoleCCCCC1=NC(C)=C(CC)S11328.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-7900000000-59546f1e903d2ddb5f542017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Positive-QTOFsplash10-001i-0900000000-51faae1b71c77f5a8d8c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Positive-QTOFsplash10-001i-0900000000-e728d9ae190073d985812017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Positive-QTOFsplash10-052f-9200000000-d120a7e9c76b8e2433fc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Negative-QTOFsplash10-001i-1900000000-ae537f7b9fe69f9ed4d72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Negative-QTOFsplash10-001i-1900000000-244c260250c71b2881612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Negative-QTOFsplash10-00ls-9000000000-9763fd8e1248c647c25f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Positive-QTOFsplash10-001i-0900000000-f8261457e185633fae812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Positive-QTOFsplash10-001l-0900000000-504da83f23b642d99a9c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Positive-QTOFsplash10-0006-9500000000-a97783deeb26061968932021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 10V, Negative-QTOFsplash10-001i-0900000000-cf8e8934d1dc1a5c39482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 20V, Negative-QTOFsplash10-001i-2900000000-1b88cafbcfe504d7655f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-5-ethyl-4-methylthiazole 40V, Negative-QTOFsplash10-006y-8900000000-7e5e480b020edfa31b032021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB019773
KNApSAcK IDNot Available
Chemspider ID30777414
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55296074
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .