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

Common Name

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

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

MOLSDFPDBSMILESInChI

Structure for HMDB32423 (2-(4-Methyl-5-thiazolyl)ethyl octanoate)

Synonyms

Not Available Chemical Formlia

C14H23NO2S Average Molecliar Weight

269.403 Monoisotopic Molecliar Weight

269.144949675 IUPAC Name

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

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

163266-17-9 SMILES

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

InChI Identifier

InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-14(16)17-10-9-13-12(2)15-11-18-13/h11H,3-10H2,1-2H3

InChI Key

OGJATLSJIMPQBD-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 Solubility0.0093 mg/mLALOGPS logP4.71ALOGPS logP3.78ChemAxon logS-4.5ALOGPS pKa (Strongest Basic)2.52ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count2ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area39.19 Å2ChemAxon Rotatable Bond Count10ChemAxon Refractivity74.11 m3·mol-1ChemAxon Polarizability31.44 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

    FDB009866 KNApSAcK ID

    Not Available Chemspider ID

    21105955 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32423 Metagene Link

    HMDB32423 METLIN ID

    Not Available PubChem Compound

    53338773 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: CNX-2006

    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: 10448061