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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:46:01 UTC
Update Date2019-07-23 06:09:42 UTC
HMDB IDHMDB0031862
Secondary Accession Numbers
  • HMDB31862
Metabolite Identification
Common Name2-(2-Methylpropyl)thiazole
Description2-(2-Methylpropyl)thiazole, also known as fema 3134 or 2-isobutyl-1,3-thiazole, 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. 2-(2-Methylpropyl)thiazole is an earthy, green, and leaf tasting compound. 2-(2-Methylpropyl)thiazole has been detected, but not quantified in, a few different foods, such as cherry tomatoes (Solanum lycopersicum var. cerasiforme), garden tomatoes (Solanum lycopersicum), and garden tomato (var.). This could make 2-(2-methylpropyl)thiazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-(2-Methylpropyl)thiazole.
Structure
Data?1563862181
Synonyms
ValueSource
2-(2-Methylpropyl)-1,3-thiazoleChEBI
FEMA 3134ChEBI
FEMA no. 3134ChEBI
2-Isobutyl-1,3-thiazoleMeSH
2-(2-Methylpropyl) thiazoleHMDB
2-(2-Methylpropyl)-thiazoleHMDB
2-ISOBUTYL thiazoleHMDB
2-Isobutyl-thiazoleHMDB
2-IsobutylthiazoleHMDB
2-Isobutylthiazole, 8ciHMDB
TetramethylmurexideHMDB
Thiazole, 2-isobutyl- (8ci)HMDB
2-(2-Methylpropyl)thiazoleChEBI
Chemical FormulaC7H11NS
Average Molecular Weight141.234
Monoisotopic Molecular Weight141.061220047
IUPAC Name2-(2-methylpropyl)-1,3-thiazole
Traditional Name2-(2-methylpropyl)-1,3-thiazole
CAS Registry Number18640-74-9
SMILES
CC(C)CC1=NC=CS1
InChI Identifier
InChI=1S/C7H11NS/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3
InChI KeyCMPVUVUNJQERIT-UHFFFAOYSA-N
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
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP10(2.9) g/LALOGPS
logP10(2.19) g/LChemAxon
logS10(-2.3) g/LALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.51431661259
DarkChem[M-H]-124.10831661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(2-Methylpropyl)thiazoleCC(C)CC1=NC=CS11403.8Standard polar33892256
2-(2-Methylpropyl)thiazoleCC(C)CC1=NC=CS11015.4Standard non polar33892256
2-(2-Methylpropyl)thiazoleCC(C)CC1=NC=CS11048.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-(2-Methylpropyl)thiazole EI-B (Non-derivatized)splash10-052b-9100000000-42de5c8a3fab9ee77f132017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-(2-Methylpropyl)thiazole EI-B (Non-derivatized)splash10-052b-9100000000-42de5c8a3fab9ee77f132018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Methylpropyl)thiazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0005-9200000000-5ff9888b1387b053818e2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(2-Methylpropyl)thiazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9100000000-3f50b60125563d5036482015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 10V, Positive-QTOFsplash10-0006-0900000000-a171b2c739b87d50a59d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 20V, Positive-QTOFsplash10-0006-2900000000-34bd6c3f7e849c612c572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 40V, Positive-QTOFsplash10-0a4l-9000000000-920207897131e8588ec62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 10V, Negative-QTOFsplash10-0006-1900000000-0879562240e2427dda6b2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 20V, Negative-QTOFsplash10-0006-9800000000-7e9be220c817079e44392016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 40V, Negative-QTOFsplash10-0a4i-9000000000-96a9f3a7e89a5d49d96a2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 10V, Negative-QTOFsplash10-0006-3900000000-7d1b746c757f976aa1eb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 20V, Negative-QTOFsplash10-0a5c-9100000000-1aba34f6fe429fc507802021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 40V, Negative-QTOFsplash10-0api-9000000000-5011888b4592be6e76cd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 10V, Positive-QTOFsplash10-0006-3900000000-cd693be8fa9e0f734f1d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 20V, Positive-QTOFsplash10-0002-9300000000-6333ebb4cc42781c06032021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(2-Methylpropyl)thiazole 40V, Positive-QTOFsplash10-006t-9000000000-a387eece1516266ce2212021-09-25Wishart LabView Spectrum
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
FooDB IDFDB008546
KNApSAcK IDNot Available
Chemspider ID56469
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62725
PDB IDNot Available
ChEBI ID133683
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents 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.. .