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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:24:00 UTC
Update Date2019-01-11 19:53:05 UTC
HMDB IDHMDB0037156
Secondary Accession Numbers
  • HMDB37156
Metabolite Identification
Common Name4-Methyl-2-(1-methylethyl)thiazole
Description4-Methyl-2-(1-methylethyl)thiazole is found in animal foods. Fruit flavour intensifier. 4-Methyl-2-(1-methylethyl)thiazole is present in Indonesian durian fruit (Durio zibethinus), cocoa butter/roasted beans, red tomatoes, yeast extract, coriander seed oil and roast meats. Off-flavour component in fortified juice-containing beverages.
Structure
Data?1547236385
Synonyms
ValueSource
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
FEMA 3555HMDB
Thiazole, 4-methyl-2-isopropylHMDB
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name4-methyl-2-(propan-2-yl)-1,3-thiazole
Traditional Name2-isopropyl-4-methyl-1,3-thiazole
CAS Registry Number15679-13-7
SMILES
CC(C)C1=NC(C)=CS1
InChI Identifier
InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3
InChI KeyOFLXNHNYPQPQKW-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2,4-disubstituted thiazoles. These 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:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9700000000-d21f27003c2a3231ea61JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5171a337d8817fbdcc08JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-35523c2c81e2f2c4a6d8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9200000000-1695cf7d99cbe630e9afJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-cb26c5613cd6f1526bdaJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3900000000-2a1faaf47eee0e1fe145JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a5c4a1bc863ac8f78f02JSpectraViewer | MoNA
MSMass Spectrum (Electron Ionization)splash10-00bc-8900000000-9506455d99f99f7e5f8bJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016151
KNApSAcK IDNot Available
Chemspider ID55688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61808
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .