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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:43 UTC
Update Date2019-07-23 06:11:01 UTC
HMDB IDHMDB0032422
Secondary Accession Numbers
  • HMDB32422
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl isobutyrate
Description2-(4-Methyl-5-thiazolyl)ethyl isobutyrate belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only. 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate is a strong basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl isobutyrate is a nutty and roasted. It is used as a food additive .
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl isobutyric acidGenerator
2-(5-Methylthiazol-4-yl)ethyl isobutyrateHMDB
2-(5-Methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoic acidGenerator
Chemical FormulaC10H15NO2S
Average Molecular Weight213.297
Monoisotopic Molecular Weight213.082349419
IUPAC Name2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
Traditional Name2-(5-methyl-1,3-thiazol-4-yl)ethyl 2-methylpropanoate
CAS Registry Number94021-42-8
SMILES
CC(C)C(=O)OCCC1=C(C)SC=N1
InChI Identifier
InChI=1S/C10H15NO2S/c1-7(2)10(12)13-5-4-9-8(3)14-6-11-9/h6-7H,4-5H2,1-3H3
InChI KeyKMEDDQQKAPHCLF-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. 4,5-disubstituted thiazoles are compounds containing a thiazole ring substituted at positions 4 and 5 only.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassThiazoles
Direct Parent4,5-disubstituted thiazoles
Alternative Parents
Substituents
  • 4,5-disubstituted 1,3-thiazole
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

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 Solubility0.34 g/LALOGPS
logP2.77ALOGPS
logP2.51ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity55.67 m³·mol⁻¹ChemAxon
Polarizability23.26 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9500000000-cbb24e06b26f629b556eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4590000000-1523acfd71d8310dc836Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-8910000000-8590ecfec04cd516a61dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006x-9100000000-119b1171140e9fe0679cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-5390000000-b8590b8486d429da5a22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9310000000-01f087859de49045a6faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-c8b5670716fd7c155ad8Spectrum
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 IDFDB009865
KNApSAcK IDNot Available
Chemspider ID2289529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3023273
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .