4-Ethyl-5-methyl-2-(1-methylethyl)thiazole (CHEM033375)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:07:14 UTC
Update Date2016-11-09 01:20:54 UTC
Accession NumberCHEM033375
Identification
Common Name4-Ethyl-5-methyl-2-(1-methylethyl)thiazole
ClassSmall Molecule
Description4-Ethyl-5-methyl-2-(1-methylethyl)thiazole is found in animal foods. 4-Ethyl-5-methyl-2-(1-methylethyl)thiazole is a volatile component of fried chicken, roast peanut and yeast extract.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-Ethyl-5-methyl-2-(1-methylethyl)thiazole, 9ciHMDB
Chemical FormulaC9H15NS
Average Molecular Mass169.287 g/mol
Monoisotopic Mass169.093 g/mol
CAS Registry Number87116-68-5
IUPAC Name4-ethyl-5-methyl-2-(propan-2-yl)-1,3-thiazole
Traditional Name4-ethyl-2-isopropyl-5-methyl-1,3-thiazole
SMILESCCC1=C(C)SC(=N1)C(C)C
InChI IdentifierInChI=1S/C9H15NS/c1-5-8-7(4)11-9(10-8)6(2)3/h6H,5H2,1-4H3
InChI KeyCMIKRIOXEPLAGU-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.091 g/LALOGPS
logP3.85ALOGPS
logP3.48ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)3.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity49.18 m³·mol⁻¹ChemAxon
Polarizability20.12 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uxu-4900000000-459ae49dcaf815b8731dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-59f56cccffd3ef8c926bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-01d865357fbc3512f1bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-595713f9b898bf84912cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-2900000000-0d12ea83029c586acf67Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-d9436b8758825dcbaee2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-62e30633aa7e16cbb97cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1900000000-eec6099ab888b6fb9cefSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9700000000-52997b03f22b870862edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0avi-9400000000-518fb029c1d8b7701e08Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-ca3922105d02910aba50Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0900000000-9992ba13c98fb54e7cb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pvl-9200000000-5706b82449b3bd1277c1Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0040081
FooDB IDFDB019768
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID515537
ChEBI IDNot Available
PubChem Compound ID593048
Kegg Compound IDNot Available
YMDB IDYMDB01508
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.