Record Information
Version1.0
Creation date2010-04-08 22:12:16 UTC
Update date2018-05-29 18:28:33 UTC
Primary IDFDB016151
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Methyl-2-(1-methylethyl)thiazole
Description4-Methyl-2-(1-methylethyl)thiazole is a fruit flavour intensifier. It is found 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. It is also found in mushrooms.
CAS Number15679-13-7
Structure
Thumb
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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 - Experimental
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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-9700000000-d21f27003c2a3231ea61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5171a337d8817fbdcc08View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-35523c2c81e2f2c4a6d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0096-9200000000-1695cf7d99cbe630e9afView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-cb26c5613cd6f1526bdaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3900000000-2a1faaf47eee0e1fe145View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-a5c4a1bc863ac8f78f02View in MoNA
MSMass Spectrum (Electron Ionization)splash10-00bc-8900000000-9506455d99f99f7e5f8bView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
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