Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:39:08 UTC
Update Date2022-03-07 02:56:28 UTC
HMDB IDHMDB0040115
Secondary Accession Numbers
  • HMDB40115
Metabolite Identification
Common Name4-Ethyl-2-octylthiazole
Description4-Ethyl-2-octylthiazole belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3. Based on a literature review very few articles have been published on 4-Ethyl-2-octylthiazole.
Structure
Data?1563863491
SynonymsNot Available
Chemical FormulaC13H23NS
Average Molecular Weight225.393
Monoisotopic Molecular Weight225.155120431
IUPAC Name4-ethyl-2-octyl-1,3-thiazole
Traditional Name4-ethyl-2-octyl-1,3-thiazole
CAS Registry Number96693-83-3
SMILES
CCCCCCCCC1=NC(CC)=CS1
InChI Identifier
InChI=1S/C13H23NS/c1-3-5-6-7-8-9-10-13-14-12(4-2)11-15-13/h11H,3-10H2,1-2H3
InChI KeyZUKSKAIZUYAFJE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. 2,4-Disubstituted thiazoles are compounds containing a thiazole ring substituted at the positions 2 and 3.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent2,4-disubstituted thiazoles
Alternative Parents
Substituents
  • 2,4-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 Solubility0.23 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0039 g/LALOGPS
logP5.93ALOGPS
logP4.95ChemAxon
logS-4.8ALOGPS
pKa (Strongest Basic)3.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity67.16 m³·mol⁻¹ChemAxon
Polarizability28.73 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]+156.48231661259
DarkChem[M-H]-153.81831661259
DeepCCS[M+H]+160.78830932474
DeepCCS[M-H]-156.77730932474
DeepCCS[M-2H]-194.37430932474
DeepCCS[M+Na]+169.98130932474
AllCCS[M+H]+156.632859911
AllCCS[M+H-H2O]+153.032859911
AllCCS[M+NH4]+159.932859911
AllCCS[M+Na]+160.832859911
AllCCS[M-H]-162.232859911
AllCCS[M+Na-2H]-163.232859911
AllCCS[M+HCOO]-164.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Ethyl-2-octylthiazoleCCCCCCCCC1=NC(CC)=CS11978.0Standard polar33892256
4-Ethyl-2-octylthiazoleCCCCCCCCC1=NC(CC)=CS11682.8Standard non polar33892256
4-Ethyl-2-octylthiazoleCCCCCCCCC1=NC(CC)=CS11675.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-octylthiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ogv-9510000000-beb3bbf05af0bbcc7cc72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-octylthiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Ethyl-2-octylthiazole 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 - 4-Ethyl-2-octylthiazole 10V, Positive-QTOFsplash10-004i-0090000000-e0892c4ae345549fcfff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Positive-QTOFsplash10-004i-9580000000-ba59e1fbb0190365c9ad2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Positive-QTOFsplash10-0006-9200000000-b1763e058def5461f9d22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 10V, Negative-QTOFsplash10-00di-0790000000-8e91ea084715612462822017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Negative-QTOFsplash10-00di-0290000000-c729482a9a7a1cfd1df52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Negative-QTOFsplash10-053r-9500000000-1f3b680c3393d8ceb0012017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 10V, Negative-QTOFsplash10-00di-0090000000-bed067a1546d08b4593a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Negative-QTOFsplash10-00di-0290000000-3162203fa9a99bb213122021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Negative-QTOFsplash10-025a-6900000000-346f994cffd07c80c3ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 10V, Positive-QTOFsplash10-004i-0190000000-e78c449a267623243b562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 20V, Positive-QTOFsplash10-0a6r-9330000000-47c80d787fda2b071a072021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Ethyl-2-octylthiazole 40V, Positive-QTOFsplash10-052f-9400000000-22442539bada7bbd25902021-09-22Wishart 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 IDFDB019802
KNApSAcK IDNot Available
Chemspider ID30777477
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound86124629
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881921
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.. .