Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:44 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032423
Secondary Accession Numbers
  • HMDB32423
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl octanoate
Description2-(4-Methyl-5-thiazolyl)ethyl octanoate 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 octanoate 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 octanoate.
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl octanoic acidGenerator
2-(4-Methyl-1,3-thiazol-5-yl)ethyl octanoic acidHMDB
Chemical FormulaC14H23NO2S
Average Molecular Weight269.403
Monoisotopic Molecular Weight269.144949675
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl octanoate
CAS Registry Number163266-17-9
SMILES
CCCCCCCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3
InChI KeyOGJATLSJIMPQBD-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
Not AvailableNot Available
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 Solubility0.0093 g/LALOGPS
logP4.71ALOGPS
logP3.78ChemAxon
logS-4.5ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity74.11 m³·mol⁻¹ChemAxon
Polarizability31.44 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]+164.81731661259
DarkChem[M-H]-162.8531661259
DeepCCS[M+H]+169.21630932474
DeepCCS[M-H]-165.76430932474
DeepCCS[M-2H]-201.5430932474
DeepCCS[M+Na]+177.8330932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Methyl-5-thiazolyl)ethyl octanoateCCCCCCCC(=O)OCCC1=C(C)N=CS12465.0Standard polar33892256
2-(4-Methyl-5-thiazolyl)ethyl octanoateCCCCCCCC(=O)OCCC1=C(C)N=CS11857.1Standard non polar33892256
2-(4-Methyl-5-thiazolyl)ethyl octanoateCCCCCCCC(=O)OCCC1=C(C)N=CS11998.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9700000000-2037b55f2c50a034adf22017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 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 octanoate 10V, Positive-QTOFsplash10-00fr-1890000000-022951e6b367551f80682016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Positive-QTOFsplash10-004i-3910000000-8ff18fbd49ee4e0b7fad2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Positive-QTOFsplash10-054o-9300000000-352e8bbc0f8d2938298f2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Negative-QTOFsplash10-016r-1970000000-54643494f5f83e4e5b402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Negative-QTOFsplash10-002g-4920000000-14ad0b06f490862d91722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Negative-QTOFsplash10-002f-9700000000-a9418212f18c26745f312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Negative-QTOFsplash10-014i-0490000000-53fb328dfe81472e9aad2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Negative-QTOFsplash10-03di-4900000000-4c0c67b9192eb57a6be02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Negative-QTOFsplash10-0bt9-9600000000-293f1d01ef0b0baf952f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 10V, Positive-QTOFsplash10-00di-0190000000-ddc97fd2c547c21f4fdb2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 20V, Positive-QTOFsplash10-002f-1900000000-1adb874a63356ae330582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Methyl-5-thiazolyl)ethyl octanoate 40V, Positive-QTOFsplash10-03fr-4900000000-f292d3283042ccd05c1e2021-09-24Wishart 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 IDFDB009866
KNApSAcK IDNot Available
Chemspider ID21105955
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53338773
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. (). EAFUS: Everything Added to Food in the United States.. .