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Showing Compound 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole (FDB016172)

Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2018-05-29 01:24:59 UTC
Primary IDFDB016172
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethyl-2,5-dihydro-4,5-dimethylthiazole
Description2-Ethyl-2,5-dihydro-4,5-dimethylthiazole 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. 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole is a chocolate, coffee, and meat tasting compound. Based on a literature review very few articles have been published on 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole.
CAS Number76788-46-0
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
SynonymSource
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
3-Thiazoline, 2-ethyl-4,5-dimethyl-biospider
3-Thiazoline, 4,5-dimethyl-2-ethyl-biospider
Thiazole, 2-ethyl-2,5-dihydro-4,5-dimethyl-biospider
Thiazole, 2,5-dihydro-4,5-dimethyl-2-ethyl-biospider
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H13NS
IUPAC name2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
InChI IdentifierInChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
InChI KeyCSACPVARWHDAET-UHFFFAOYSA-N
Isomeric SMILESCCC1SC(C)C(C)=N1
Average Molecular Weight143.25
Monoisotopic Molecular Weight143.076870111
Classification
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
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 58.69%; H 9.15%; N 9.78%; S 22.38%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Ethyl-2,5-dihydro-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-06vi-9300000000-4e3c9044eb1f067714adSpectrum
Predicted GC-MS2-Ethyl-2,5-dihydro-4,5-dimethylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-23430be94c5f3ac1c66c2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-3900000000-23895cd5912b8ae2b8cf2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0kbf-9000000000-7ec84d4a1376c4801af52016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0016-8900000000-baafed9028f577bcf06e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-9500000000-7fa2403998511ee4f2de2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0089-9000000000-863e3c336277cf999b612016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-4900000000-d1d9813b60db9f6466612021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9100000000-2178f540a47f594164122021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-8900000000-ee73000d25bbc60ab5762021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-0e5bfc080e096b750c972021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6x-4900000000-ec81c597887c374b364a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-bdb66fe54ade4d0817702021-09-24View Spectrum
NMRNot Available
ChemSpider ID4515096
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5362584
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37176
CRC / DFC (Dictionary of Food Compounds) IDKOO72-M:KOO72-M
EAFUS ID983
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037141
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meat
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
musty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sulfury
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coffee
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
chocolate
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
raw
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference