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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 IDHMDB0032421
Secondary Accession Numbers
  • HMDB32421
Metabolite Identification
Common Name2-(4-Methyl-5-thiazolyl)ethyl hexanoate
Description2-(4-Methyl-5-thiazolyl)ethyl hexanoate is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862261
Synonyms
ValueSource
2-(4-Methylthiazol-5-yl)ethyl hexanoateHMDB
Chemical FormulaC12H19NO2S
Average Molecular Weight241.35
Monoisotopic Molecular Weight241.113649547
IUPAC Name2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate
Traditional Name2-(4-methyl-1,3-thiazol-5-yl)ethyl hexanoate
CAS Registry Number94159-32-7
SMILES
CCCCCC(=O)OCCC1=C(C)N=CS1
InChI Identifier
InChI=1S/C12H19NO2S/c1-3-4-5-6-12(14)15-8-7-11-10(2)13-9-16-11/h9H,3-8H2,1-2H3
InChI KeyVJULDCZELAIZHC-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
  • Fatty acid ester
  • 4,5-disubstituted 1,3-thiazole
  • Fatty acyl
  • Heteroaromatic compound
  • 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:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

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 Solubility0.068 g/LALOGPS
logP3.63ALOGPS
logP2.89ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)2.52ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area39.19 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity64.9 m³·mol⁻¹ChemAxon
Polarizability27.29 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, Positivesplash10-0096-9600000000-dd1876ef7e10602b3f57JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-5490000000-da84d83323cedebb87d6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-8910000000-3f791e2bfc685f534f7fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-9200000000-c3327e9308f06f290551JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0007-8590000000-9b2ab6d558bfae578561JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-9610000000-e37d5f051ae29cf56c83JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mn-9200000000-b282c968bf552a8b50d1JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Extracellular
  • 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
FoodDB IDFDB009864
KNApSAcK IDNot Available
Chemspider ID2289907
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3023839
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. (). EAFUS: Everything Added to Food in the United States.. .