4,5-DIMETHYL-2-ETHYL-3-THIAZOLINE (CHEM005413)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:01:53 UTC
Update Date2016-11-09 01:09:32 UTC
Accession NumberCHEM005413
Identification
Common Name4,5-DIMETHYL-2-ETHYL-3-THIAZOLINE
ClassSmall Molecule
Description2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is maillard produced in foods. 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is a flavouring agent for meats and soups, doubtless as a mixture of cis- and trans-forms.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2,5-dihydro-4,5-Dimethyl-2-ethyl-thiazoleHMDB
2-Ethyl-2,5-dihydro-4,5-dimethyl-thiazoleHMDB
2-Ethyl-4,5-dimethyl thiazolineHMDB
2-Ethyl-4,5-dimethyl-3-thiazolineHMDB
4,5-Dimethyl-2-ethyl-3-thiazolineHMDB
FEMA 3620HMDB
Chemical FormulaC7H13NS
Average Molecular Mass143.250 g/mol
Monoisotopic Mass143.077 g/mol
CAS Registry Number76788-46-0
IUPAC Name2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
Traditional Name2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
SMILESCCC1SC(C)C(C)=N1
InChI IdentifierInChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
InChI KeyCSACPVARWHDAET-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiazolines. These are heterocyclic compounds containing a five-member unsaturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolines
Sub ClassThiazolines
Direct ParentThiazolines
Alternative Parents
Substituents
  • Meta-thiazoline
  • Ketimine
  • Azacycle
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Imine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic 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 Solubility0.92 g/LALOGPS
logP2.83ALOGPS
logP1.94ChemAxon
logS-2.2ALOGPS
pKa (Strongest Basic)5.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.36 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.52 m³·mol⁻¹ChemAxon
Polarizability16.65 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06vi-9300000000-4e3c9044eb1f067714adSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-23430be94c5f3ac1c66cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3900000000-23895cd5912b8ae2b8cfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-9000000000-7ec84d4a1376c4801af5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0016-8900000000-baafed9028f577bcf06eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9500000000-7fa2403998511ee4f2deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-9000000000-863e3c336277cf999b61Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4900000000-d1d9813b60db9f646661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-2178f540a47f59416412Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-ee73000d25bbc60ab576Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-0e5bfc080e096b750c97Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-4900000000-ec81c597887c374b364aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-bdb66fe54ade4d081770Spectrum
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 IDHMDB0037176
FooDB IDFDB016172
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID4515096
ChEBI IDNot Available
PubChem Compound ID5362584
Kegg Compound IDNot Available
YMDB IDNot Available
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.