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Methyl 2-octenoate

Common Name

Methyl 2-octenoate Description

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

MOLSDFPDBSMILESInChI

Structure for HMDB32413 (Methyl 2-octenoate)

Synonyms

Not Available Chemical Formlia

C9H16O2 Average Molecliar Weight

156.2221 Monoisotopic Molecliar Weight

156.115029756 IUPAC Name

methyl (2E)-oct-2-enoate Traditional Name

methyl (2E)-oct-2-enoate CAS Registry Number

2396-85-2 SMILES

CCCCCC=CC(=O)OC

InChI Identifier

InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h7-8H,3-6H2,1-2H3/b8-7+

InChI Key

CJBQSBZJDJHMLF-BQYQJAHWSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Kingdom

Organic compounds Super Class

Lipids and lipid-like moleclies Class

Fatty Acyls Sub Class

Fatty acid esters Direct Parent

Fatty acid esters Alternative Parents

  • Methyl esters
  • Enoate esters
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Fatty acid ester
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound

    • Molecliar Framework

    Aliphatic acyclic 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 Solubility0.22 mg/mLALOGPS logP3.35ALOGPS logP3.08ChemAxon logS-2.9ALOGPS pKa (Strongest Basic)-6.8ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count6ChemAxon Refractivity46.14 m3·mol-1ChemAxon Polarizability18.79 Å3ChemAxon Number of Rings0ChemAxon 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

    FDB009852 KNApSAcK ID

    Not Available Chemspider ID

    4516683 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32413 Metagene Link

    HMDB32413 METLIN ID

    Not Available PubChem Compound

    5364532 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Eperezolid

    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: 12543804