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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:43 UTC
Update Date2019-07-23 06:11:01 UTC
HMDB IDHMDB0032420
Secondary Accession Numbers
  • HMDB32420
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl formate
Description2-(4-Methyl-5-thiazolyl)ethyl formate, also known as 4-thiazoleethanol, 5-methyl-, acetate, 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 formate is a strong basic compound (based on its pKa). 2-(4-Methyl-5-thiazolyl)ethyl formate is a brown and nutty tasting compound. Outside of the human body,.
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methyl-5-thiazolyl)ethyl formic acidGenerator
2-(5-Methyl-1,3-thiazol-4-yl)ethyl acetateHMDB
2-(5-Methylthiazol-4-yl)ethyl acetateHMDB
4-Thiazoleethanol, 5-methyl-, acetateHMDB
2-(5-Methyl-1,3-thiazol-4-yl)ethyl formic acidGenerator
Chemical FormulaC7H9NO2S
Average Molecular Weight171.217
Monoisotopic Molecular Weight171.035399227
IUPAC Name2-(5-methyl-1,3-thiazol-4-yl)ethyl formate
Traditional Name2-(5-methyl-1,3-thiazol-4-yl)ethyl formate
CAS Registry Number90731-56-9
SMILES
CC1=C(CCOC=O)N=CS1
InChI Identifier
InChI=1S/C7H9NO2S/c1-6-7(8-4-11-6)2-3-10-5-9/h4-5H,2-3H2,1H3
InChI KeyCPIWIFHDFQMGKR-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

Source:

Biological location:

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 Solubility0.91 g/LALOGPS
logP1.28ALOGPS
logP1.22ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity41.98 m³·mol⁻¹ChemAxon
Polarizability17.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01t9-9800000000-aff53c8603109f5809112017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-01t9-9800000000-aff53c8603109f5809112021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00fr-0900000000-91e117d7108dff4c18dc2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-7d2c68f154d8e4b29f202017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01tj-9400000000-909b932bdc93bcd408ca2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-6ea3a9cbb652818ab3402017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-006x-4900000000-f45297708dc080f26b302017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9100000000-e0a808786a4fbca06ef32017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-a341cbae15de972eb6a12021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-2900000000-3995a42826e9095aa8812021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05pk-9300000000-338b95bd44cf7a166f552021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-3900000000-9e9228e0fa4f7c64575f2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9600000000-14a14c1ee6f70868deba2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9200000000-adc2fa59655ea54beec62021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB009863
KNApSAcK IDNot Available
Chemspider ID21105952
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587339
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .