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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:53:06 UTC
Update Date2019-07-23 06:12:15 UTC
HMDB IDHMDB0032986
Secondary Accession Numbers
  • HMDB32986
Metabolite Identification
Common Name5-(2-Hydroxyethyl)-4-methylthiazole acetate
Description5-(2-Hydroxyethyl)-4-methylthiazole acetate is a flavour ingredient.
Structure
Data?1563862335
Synonyms
ValueSource
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetateHMDB
2-(4-Methyl-5-thiazolyl)ethyl acetateHMDB
2-(4-Methylthiazol-5-yl)ethyl acetateHMDB
4-Methyl-5-(2-acetoxyethyl)thiazoleHMDB
4-Methyl-5-(2-hydroxyethyl)thiazole acetateHMDB
4-Methyl-5-(beta-acetoxyethyl)thiazoleHMDB
4-Methyl-5-thiazoleethanol acetateHMDB
4-Methyl-5-thiazolylethanol acetateHMDB
4-Methyl-5-thiazolylethyl acetateHMDB
5-(2-Acetoxyethyl)-4-methylthiazoleHMDB
5-Thiazoleethanol, 4-methyl-, 5-acetateHMDB
5-Thiazoleethanol, 4-methyl-, acetateHMDB
5-Thiazoleethanol, 4-methyl-, acetate (ester)HMDB
5-Thiazoleethanol, 4-methyl-, acetate esterHMDB
FEMA 3205HMDB
Sulfurol acetateHMDB
Chemical FormulaC8H11NO2S
Average Molecular Weight185.243
Monoisotopic Molecular Weight185.051049291
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
CAS Registry Number656-53-1
SMILES
CC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C8H11NO2S/c1-6-8(12-5-9-6)3-4-11-7(2)10/h5H,3-4H2,1-2H3
InChI KeyCRTCWNPLKVVXIX-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 4,5-disubstituted thiazoles. These 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
  • Acetate salt
  • Carboxylic acid ester
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point131 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP1.45ALOGPS
logP0.86ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.47 m³·mol⁻¹ChemAxon
Polarizability19.15 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-7900000000-14b893184527a48ecaacJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8e249c27388a110c7f95JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-ccbbbfcdb362de58e951JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-9500000000-0a5a7635299011cc73efJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-5900000000-9d5592f05b8760cbc171JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-eaa4ba4201c65da99d64JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-030133d4201e7738b549JSpectraViewer | MoNA
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
FoodDB IDFDB010975
KNApSAcK IDNot Available
Chemspider ID55136
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61192
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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.. .