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Showing Compound 4-Methyl-2-(1-methylethyl)thiazole (FDB016151)

Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2019-11-26 03:12:49 UTC
Primary IDFDB016151
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methyl-2-(1-methylethyl)thiazole
Description4-Methyl-2-(1-methylethyl)thiazole, also known as fema 3555 or isopropyl methyl thiazole, 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. 4-Methyl-2-(1-methylethyl)thiazole is an earthy, fruit, and green tasting compound. 4-Methyl-2-(1-methylethyl)thiazole has been detected, but not quantified in, several different foods, such as cocoa beans (Theobroma cacao), herbs and spices, fruits, mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 4-methyl-2-(1-methylethyl)thiazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methyl-2-(1-methylethyl)thiazole.
CAS Number15679-13-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
FEMA 3555ChEBI
Isopropyl methyl thiazoleChEBI
Peach thiazoleChEBI
Tropical thiazoleChEBI
2-Isopropyl-4-methyl-1,3-thiazoleHMDB
2-Isopropyl-4-methyl-thiazoleHMDB
2-Isopropyl-4-methylthiazoleHMDB
4-Methyl-2-(1-methylethyl)-thiazoleHMDB
4-Methyl-2-(1-methylethyl)thiazole, 9ciHMDB
Thiazole, 4-methyl-2-isopropylHMDB
4-Methyl-2-(1-methylethyl)thiazoleChEBI
4-Methyl-2-(1-methylethyl)thiazole, 9CIdb_source
Thiazole, 2-isopropyl-4-methyl-biospider
Thiazole, 4-methyl-2-(1-methylethyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP2.79ALOGPS
logP2.13ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.22ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity39.5 m³·mol⁻¹ChemAxon
Polarizability16.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H11NS
IUPAC name4-methyl-2-(propan-2-yl)-1,3-thiazole
InChI IdentifierInChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3
InChI KeyOFLXNHNYPQPQKW-UHFFFAOYSA-N
Isomeric SMILESCC(C)C1=NC(C)=CS1
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
Classification
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
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.53%; H 7.85%; N 9.92%; S 22.70%DFC
Melting PointNot Available
Boiling PointBp10 59-62°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.01DFC
Refractive Indexn20D 1.4989DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-00bc-8900000000-9506455d99f99f7e5f8b2015-03-01View Spectrum
Predicted GC-MS4-Methyl-2-(1-methylethyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-002f-9700000000-d21f27003c2a3231ea61Spectrum
Predicted GC-MS4-Methyl-2-(1-methylethyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS4-Methyl-2-(1-methylethyl)thiazole, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5171a337d8817fbdcc082016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-35523c2c81e2f2c4a6d82016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9200000000-1695cf7d99cbe630e9af2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-cb26c5613cd6f1526bda2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3900000000-2a1faaf47eee0e1fe1452016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a5c4a1bc863ac8f78f022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2900000000-699cba3383fa03f781b42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-4900000000-9ba564de77ccef70eb042021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k96-9000000000-6d1ed0482ac3355db3db2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-8a484c543c849c327ef92021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fkc-9700000000-feee894e1de91db404542021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9400000000-33f50df2e667638416522021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 22.53 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Spectrum
ChemSpider ID55688
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61808
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37156
CRC / DFC (Dictionary of Food Compounds) IDMCQ30-Y:KOO35-D
EAFUS ID1928
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1005381
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
tropical
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruit
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  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.
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rooty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  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