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Identification
YMDB IDYMDB01585
Name2-Isobutylthiazole
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description2-Isobutylthiazole 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. 2-Isobutylthiazole is also reported to be responsible for tomato-leaf aromas in Sauvignon blanc wines. [PMID: 12358442]
Structure
Thumb
Synonyms
  • 2-Isobutyl-1,3-thiazole
  • Thiazole, 2-(2-methylpropyl)-
  • Thiazole, 2-isobutyl-
  • 2-(2-Methylpropyl)-1,3-thiazole
  • FEMA 3134
  • FEMA no. 3134
  • 2-(2-Methylpropyl) thiazole
  • 2-(2-Methylpropyl)-thiazole
  • 2-ISOBUTYL thiazole
  • 2-Isobutyl-thiazole
  • 2-Isobutylthiazole
  • 2-Isobutylthiazole, 8ci
  • Tetramethylmurexide
  • Thiazole, 2-isobutyl- (8ci)
  • 2-(2-Methylpropyl)thiazole
CAS number18640-74-9
WeightAverage: 141.234
Monoisotopic: 141.061220047
InChI KeyCMPVUVUNJQERIT-UHFFFAOYSA-N
InChIInChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
IUPAC Name2-(2-methylpropyl)-1,3-thiazole
Traditional IUPAC Name2-(2-methylpropyl)-1,3-thiazole
Chemical FormulaC7H11NS
SMILESCC(C)CC1=NC=CS1
Chemical Taxonomy
Description belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct ParentThiazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Thiazole
  • 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 Solubility0.65 g/LALOGPS
logP2.9ALOGPS
logP2.19ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.43ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.48 m³·mol⁻¹ChemAxon
Polarizability15.82 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
EarthyFDB008546
GreenFDB008546
LeafFDB008546
MetallicFDB008546
PrivetFDB008546
TomatoFDB008546
Tomato leafFDB008546
VegetableFDB008546
WasabiFDB008546
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052b-9100000000-42de5c8a3fab9ee77f13JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-052b-9100000000-42de5c8a3fab9ee77f13JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9200000000-5ff9888b1387b053818eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-a171b2c739b87d50a59dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-2900000000-34bd6c3f7e849c612c57JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-920207897131e8588ec6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-1900000000-0879562240e2427dda6bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9800000000-7e9be220c817079e4439JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-96a9f3a7e89a5d49d96aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-3f50b60125563d503648JSpectraViewer | MoNA
References
References:Not Available
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID133683
HMDB IDHMDB0031862
Pubchem Compound ID62725
Kegg IDNot Available
ChemSpider ID56469
FOODB IDFDB008546
Wikipedia IDNot Available
BioCyc IDNot Available