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2-(4-Methyl-5-thiazolyl)ethyl butanoate

Common Name

2-(4-Methyl-5-thiazolyl)ethyl butanoate Description

2-(4-Methyl-5-thiazolyl)ethyl butanoate is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).2-(4-Methyl-5-thiazolyl)ethyl butanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32418 (2-(4-Methyl-5-thiazolyl)ethyl butanoate)

Synonyms

Value Source 2-(4-Methylthiazol-5-yl)ethyl butyrateHMDB

Chemical Formlia

C10H15NO2S Average Molecliar Weight

213.297 Monoisotopic Molecliar Weight

213.082349419 IUPAC Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate Traditional Name

2-(4-methyl-1,3-thiazol-5-yl)ethyl butanoate CAS Registry Number

94159-31-6 SMILES

CCCC(=O)OCCC1=C(C)N=CS1

InChI Identifier

InChI=1S/C10H15NO2S/c1-3-4-10(12)13-6-5-9-8(2)11-7-14-9/h7H,3-6H2,1-2H3

InChI Key

GDRZNYCKSKHESZ-UHFFFAOYSA-N Chemical Taxonomy Description

This 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. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Azoles Sub Class

Thiazoles Direct Parent

4,5-disubstituted thiazoles Alternative Parents

  • Fatty acid esters
  • Heteroaromatic compounds
  • Carboxylic acid esters
  • Monocarboxylic acids and derivatives
  • Azacyclic compounds
  • Organonitrogen compounds
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • 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

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

  • Cell signaling
  • Fuel and energy storage
  • Fuel or energy source
  • Membrane integrity/stability

    • Application

  • Nutrient
  • Stabilizers
  • Surfactants and Emlisifiers

    • Cellliar locations

  • Extracellliar
  • Membrane

    • Physical Properties State

    Not Available Experimental Properties

    Property Value Reference Melting PointNot AvailableNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.31 mg/mLALOGPS logP2.69ALOGPS logP2ChemAxon logS-2.8ALOGPS pKa (Strongest Basic)2.52ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area39.19 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity55.7 m3·mol-1ChemAxon Polarizability23.22 Å3ChemAxon Number of Rings1ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available Predicted LC-MS/MS

    Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available

    Biological Properties Cellliar Locations

  • Extracellliar
  • Membrane

    • Biofluid Locations

    Not Available Tissue Location

    Not Available Pathways

    Not Available Normal Concentrations Not Available Abnormal Concentrations

    Not Available Associated Disorders and Diseases Disease References

    None Associated OMIM IDs

    None External Links DrugBank ID

    Not Available DrugBank Metabolite ID

    Not Available Phenol Explorer Compound ID

    Not Available Phenol Explorer Metabolite ID

    Not Available FoodDB ID

    FDB009861 KNApSAcK ID

    Not Available Chemspider ID

    2289906 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32418 Metagene Link

    HMDB32418 METLIN ID

    Not Available PubChem Compound

    3023838 PDB ID

    Not Available ChEBI ID

    10979

    Product: Guanfacine

    References Synthesis Reference Not Available Material Safety Data Sheet (MSDS) Not Available General References
    1. (). EAFUS: Everything Added to Food in the United States.. .

    PMID: 20814247