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

Common Name

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

2-(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/]”).2-(4-Methyl-5-thiazolyl)ethyl hexanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32421 (2-(4-Methyl-5-thiazolyl)ethyl hexanoate)

Synonyms

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

Chemical Formlia

C12H19NO2S Average Molecliar Weight

241.35 Monoisotopic Molecliar Weight

241.113649547 IUPAC Name

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

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

94159-32-7 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 Key

VJULDCZELAIZHC-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 Solubility0.068 mg/mLALOGPS logP3.63ALOGPS logP2.89ChemAxon logS-3.5ALOGPS pKa (Strongest Basic)2.52ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area39.19 Å2ChemAxon Rotatable Bond Count8ChemAxon Refractivity64.9 m3·mol-1ChemAxon Polarizability27.29 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

    FDB009864 KNApSAcK ID

    Not Available Chemspider ID

    2289907 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32421 Metagene Link

    HMDB32421 METLIN ID

    Not Available PubChem Compound

    3023839 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: AMD 3465 (hexahydrobromide)

    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: 11014220