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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:36:34 UTC
Update Date2023-02-21 17:27:34 UTC
HMDB IDHMDB0040066
Secondary Accession Numbers
  • HMDB40066
Metabolite Identification
Common Name5-Butyl-4-ethylthiazole
Description5-Butyl-4-ethylthiazole 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-Butyl-4-ethylthiazole.
Structure
Data?1677000454
SynonymsNot Available
Chemical FormulaC9H15NS
Average Molecular Weight169.287
Monoisotopic Molecular Weight169.092520175
IUPAC Name5-butyl-4-ethyl-1,3-thiazole
Traditional Name5-butyl-4-ethyl-1,3-thiazole
CAS Registry Number57246-63-6
SMILES
CCCCC1=C(CC)N=CS1
InChI Identifier
InChI=1S/C9H15NS/c1-3-5-6-9-8(4-2)10-7-11-9/h7H,3-6H2,1-2H3
InChI KeyKVROJLRQGAGSOL-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
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 Solubility0.1 g/LALOGPS
logP3.92ALOGPS
logP3.44ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)3.19ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity49.27 m³·mol⁻¹ChemAxon
Polarizability19.96 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]+136.02131661259
DarkChem[M-H]-133.71931661259
DeepCCS[M+H]+142.64730932474
DeepCCS[M-H]-139.85430932474
DeepCCS[M-2H]-176.70830932474
DeepCCS[M+Na]+151.85530932474
AllCCS[M+H]+137.032859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+141.032859911
AllCCS[M+Na]+142.232859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-147.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Butyl-4-ethylthiazoleCCCCC1=C(CC)N=CS11636.0Standard polar33892256
5-Butyl-4-ethylthiazoleCCCCC1=C(CC)N=CS11265.9Standard non polar33892256
5-Butyl-4-ethylthiazoleCCCCC1=C(CC)N=CS11261.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-4-ethylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-7900000000-139724e7144fbcd2a5502017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Butyl-4-ethylthiazole 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 - 5-Butyl-4-ethylthiazole 10V, Positive-QTOFsplash10-00di-0900000000-fe283a7bfa69ba5e1ccc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 20V, Positive-QTOFsplash10-00di-1900000000-25217e14612368b208b32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 40V, Positive-QTOFsplash10-052f-9300000000-981801d64402f7e3d9c82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 10V, Negative-QTOFsplash10-014i-1900000000-a3f2b9bfc9464d215c2d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 20V, Negative-QTOFsplash10-014i-1900000000-171e2160f2250b1e5e4f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 40V, Negative-QTOFsplash10-0pbi-9400000000-4d77f9658d2eb57348f42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 10V, Negative-QTOFsplash10-014i-0900000000-18e4b85179f0937023622021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 20V, Negative-QTOFsplash10-014i-1900000000-af511fe6517e094d2d9f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 40V, Negative-QTOFsplash10-0a4i-9200000000-4a75f618bf92f23939582021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 10V, Positive-QTOFsplash10-00di-0900000000-9626890d17e506bf55a32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 20V, Positive-QTOFsplash10-00bc-5900000000-f050edc59d2b4fd50b132021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Butyl-4-ethylthiazole 40V, Positive-QTOFsplash10-052f-9300000000-674a15ae93da1cb783af2021-09-23Wishart 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 IDFDB019753
KNApSAcK IDNot Available
Chemspider ID30777409
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55296251
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.. .