Canmetcon
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Identification
YMDB IDYMDB01496
Name2-Isopropyl-4-methylthiazole
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-Isopropyl-4-methylthiazole is a thiazole, a type of nitrogenous heterocycle compound. Thiazoles are found in different processed foods and are the products of the Maillard reaction, which involves an amino acid and a reducing sugar. Thiazoles are volatile compounds responsible for popcorn, roasted, and peanuts aromas. [PMID: 12358442]
Structure
Thumb
Synonyms
  • 2-Isopropyl-4-methyl-1,3-thiazole
  • 2-Isopropyl-4-methylthiazole
  • Thiazole, 2-isopropyl-4-methyl-
  • Thiazole, 4-methyl-2-isopropyl
  • 4-Methyl-2-(1-methylethyl)thiazole
  • FEMA 3555
  • Isopropyl methyl thiazole
  • Peach thiazole
  • Tropical thiazole
  • 2-Isopropyl-4-methyl-thiazole
  • 4-Methyl-2-(1-methylethyl)-thiazole
  • 4-Methyl-2-(1-methylethyl)thiazole, 9ci
CAS number15679-13-7
WeightAverage: 141.234
Monoisotopic: 141.061220047
InChI KeyOFLXNHNYPQPQKW-UHFFFAOYSA-N
InChIInChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3
IUPAC Name4-methyl-2-(propan-2-yl)-1,3-thiazole
Traditional IUPAC Name2-isopropyl-4-methyl-1,3-thiazole
Chemical FormulaC7H11NS
SMILESCC(C)C1=NC(C)=CS1
Chemical Taxonomy
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
Physical Properties
StateNot Available
Charge0
Melting pointNot Available
Experimental Properties
PropertyValueReference
Water SolubilityNot AvailablePhysProp
LogPNot AvailablePhysProp
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
Biological Properties
Cellular LocationsNot Available
Organoleptic Properties
Flavour/OdourSource
EarthyFDB016151
FruitFDB016151
GreenFDB016151
NutFDB016151
RootyFDB016151
TropicalFDB016151
VegetableFDB016151
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:
  • Yannai S. Dictionary of food compounds with CD-ROM: additives, flavors, and ingredients. Chapman & Hall/CRC; 2004.
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID133679
HMDB IDHMDB0037156
Pubchem Compound ID61808
Kegg IDNot Available
ChemSpider ID55688
FOODB IDFDB016151
Wikipedia IDNot Available
BioCyc IDNot Available