4-METHYL-5-THIAZOLEETHANOL ACETATE (CHEM006746)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:17:16 UTC
Update Date2016-11-09 01:09:48 UTC
Accession NumberCHEM006746
Identification
Common Name4-METHYL-5-THIAZOLEETHANOL ACETATE
ClassSmall Molecule
Description5-(2-Hydroxyethyl)-4-methylthiazole acetate is a flavour ingredient.
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
5-(2-Hydroxyethyl)-4-methylthiazole acetic acidGenerator
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
2-(4-Methyl-1,3-thiazol-5-yl)ethyl acetic acidGenerator
Chemical FormulaC8H11NO2S
Average Molecular Mass185.243 g/mol
Monoisotopic Mass185.051 g/mol
CAS Registry Number656-53-1
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
SMILESCC(=O)OCCC1=C(C)N=CS1
InChI IdentifierInChI=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
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot 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 RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-7900000000-14b893184527a48ecaacSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8e249c27388a110c7f95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-ccbbbfcdb362de58e951Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-9500000000-0a5a7635299011cc73efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-5900000000-9d5592f05b8760cbc171Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-eaa4ba4201c65da99d64Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-030133d4201e7738b549Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-3900000000-f0aba6356f45f7aeb898Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9400000000-dbcf7910400538dec81bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9200000000-237ea9f11d04b5141515Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-1900000000-bff09f9c2dc259ccd81bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-1900000000-db66a9ec159876273c66Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9400000000-69bbff1ca92b7a55bc31Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0032986
FooDB IDFDB010975
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55136
ChEBI IDNot Available
PubChem Compound ID61192
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.