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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:42 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032419
Secondary Accession Numbers
  • HMDB32419
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl decanoate
Description2-(4-Methyl-5-thiazolyl)ethyl decanoate 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. 2-(4-Methyl-5-thiazolyl)ethyl decanoate is a nutty and roasted tasting compound. Based on a literature review very few articles have been published on 2-(4-Methyl-5-thiazolyl)ethyl decanoate.
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl decanoic acidGenerator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl decanoic acidHMDB
Chemical FormulaC16H27NO2S
Average Molecular Weight297.456
Monoisotopic Molecular Weight297.176249803
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl decanoate
CAS Registry Number101426-31-7
SMILES
CCCCCCCCCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C16H27NO2S/c1-3-4-5-6-7-8-9-10-16(18)19-12-11-15-14(2)17-13-20-15/h13H,3-12H2,1-2H3
InChI KeyRUOLKIITSCGKJQ-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
  • Fatty acid ester
  • Fatty acyl
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Azacycle
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point177.00 to 179.00 °C. @ 1.50 mm HgThe Good Scents Company Information System
Water Solubility0.087 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP5.059 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0031 g/LALOGPS
logP5.72ALOGPS
logP4.67ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity83.31 m³·mol⁻¹ChemAxon
Polarizability35.76 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+173.69831661259
DarkChem[M-H]-171.4131661259
DeepCCS[M+H]+177.22130932474
DeepCCS[M-H]-173.98230932474
DeepCCS[M-2H]-209.18630932474
DeepCCS[M+Na]+185.47530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Methyl-5-thiazolyl)ethyl decanoateCCCCCCCCCC(=O)OCCC1=C(C)N=CS12642.6Standard polar33892256
2-(4-Methyl-5-thiazolyl)ethyl decanoateCCCCCCCCCC(=O)OCCC1=C(C)N=CS12058.8Standard non polar33892256
2-(4-Methyl-5-thiazolyl)ethyl decanoateCCCCCCCCCC(=O)OCCC1=C(C)N=CS12205.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-5900000000-54ba7a067a9b8b765d112017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 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-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Positive-QTOFsplash10-0002-0980000000-b07658f8fa6a78331a3c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Positive-QTOFsplash10-004i-2900000000-233b52661f005adb945c2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Positive-QTOFsplash10-054o-9500000000-ab0be5bfa72bdf26da6d2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Negative-QTOFsplash10-0f6t-1970000000-ba9366aa874adadae9f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Negative-QTOFsplash10-0fka-3910000000-6e7ecc4c4c9f8b5cfb6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Negative-QTOFsplash10-0kml-6900000000-9f3ba6ca8dc3dc966aa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Negative-QTOFsplash10-0002-0590000000-138e575371ca8c29d4392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Negative-QTOFsplash10-03di-4900000000-15c47f2c363dd49544a92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Negative-QTOFsplash10-0btc-8900000000-a2826b76bb1e4a14213c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 10V, Positive-QTOFsplash10-0002-0190000000-9352d5e9f9e2066ec4412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 20V, Positive-QTOFsplash10-0007-1930000000-b0c430c23ec0586b05b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl decanoate 40V, Positive-QTOFsplash10-08i3-9600000000-fdfd454120671322e99f2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB009862
KNApSAcK IDNot Available
Chemspider ID21105953
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44182035
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1586451
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .