Record Information
Version1.0
Creation date2010-04-08 22:09:24 UTC
Update date2015-07-20 22:37:04 UTC
Primary IDFDB010975
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5-(2-Hydroxyethyl)-4-methylthiazole acetate
Description5-(2-Hydroxyethyl)-4-methylthiazole acetate, also known as 4-methyl-5-thiazoleethanol acetate or 5-thiazoleethanol, 4-methyl-, 5-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. 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a moderately basic compound (based on its pKa). 5-(2-Hydroxyethyl)-4-methylthiazole acetate is a beef gravey, beef juice, and meaty tasting compound.
CAS Number656-53-1
Structure
Thumb
Synonyms
SynonymSource
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
2-(4-methyl-1,3-thiazol-5-yl)ethyl acetatebiospider
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
Chemical FormulaC8H11NO2S
IUPAC name2-(4-methyl-1,3-thiazol-5-yl)ethyl acetate
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
Isomeric SMILESCC(=O)OCCC1=C(C)N=CS1
Average Molecular Weight185.243
Monoisotopic Molecular Weight185.051049291
Classification
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:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 51.87%; H 5.98%; N 7.56%; O 17.27%; S 17.31%DFC
Melting PointMp 131°DFC
Boiling PointBp4 123°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-7900000000-14b893184527a48ecaacView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8e249c27388a110c7f95View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1900000000-ccbbbfcdb362de58e951View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01td-9500000000-0a5a7635299011cc73efView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-5900000000-9d5592f05b8760cbc171View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9300000000-eaa4ba4201c65da99d64View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-030133d4201e7738b549View in MoNA
ChemSpider ID55136
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID61192
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32986
CRC / DFC (Dictionary of Food Compounds) IDFXH94-T:FXH95-U
EAFUS ID2505
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1023561
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
meaty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beef juice
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
beef gravey
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference