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Showing Compound 4,5-Dimethyl-2-propylthiazole (FDB019760)

Record Information
Version1.0
Creation date2010-04-08 22:14:34 UTC
Update date2019-11-26 03:17:50 UTC
Primary IDFDB019760
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4,5-Dimethyl-2-propylthiazole
Description4,5-Dimethyl-2-propylthiazole 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. 4,5-Dimethyl-2-propylthiazole has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 4,5-dimethyl-2-propylthiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4,5-Dimethyl-2-propylthiazole.
CAS Number41981-72-0
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP3.39ALOGPS
logP2.68ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.58 m³·mol⁻¹ChemAxon
Polarizability18.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H13NS
IUPAC name4,5-dimethyl-2-propyl-1,3-thiazole
InChI IdentifierInChI=1S/C8H13NS/c1-4-5-8-9-6(2)7(3)10-8/h4-5H2,1-3H3
InChI KeyVCGGTZJUUXVOOJ-UHFFFAOYSA-N
Isomeric SMILESCCCC1=NC(C)=C(C)S1
Average Molecular Weight155.261
Monoisotopic Molecular Weight155.076870111
Classification
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
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS4,5-Dimethyl-2-propylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-6900000000-a39c7b3570049154ae78Spectrum
Predicted GC-MS4,5-Dimethyl-2-propylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4,5-Dimethyl-2-propylthiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-8c33e5cc5d36f066a5b32016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-1995aa909f5d21b8dd322016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gvo-9300000000-5dd4190a5b8602cc68e82016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-2900000000-88e992b38a54b087a6f42016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-3900000000-8951676abbb8163d1e2c2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-9000000000-b5797e38ccd2362050bc2016-09-12View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0900000000-63a9bd3dba5de682928d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06vi-2900000000-c581ba5714b04515b3b52021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-f5cc43e40941ad46db0a2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-7a718c81599c15eb75142021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9800000000-fb7999db30a7564669d22021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-07vi-9500000000-0e5918d956591c8c3ede2021-09-25View Spectrum
NMRNot Available
ChemSpider ID454518
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID521080
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40073
CRC / DFC (Dictionary of Food Compounds) IDMCQ28-D:MCR49-P
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Common mushroomExpected but not quantifiedNot AvailableDFC CODES
Oyster mushroomExpected but not quantifiedNot AvailableDFC CODES
Showing 1 to 2 of 2 entries
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference