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Methyl furfuracrylate

Common Name

Methyl furfuracrylate Description

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

MOLSDFPDBSMILESInChI

Structure for HMDB32399 (Methyl furfuracrylate)

Synonyms

Not Available Chemical Formlia

C8H8O3 Average Molecliar Weight

152.1473 Monoisotopic Molecliar Weight

152.047344122 IUPAC Name

methyl (2E)-3-(furan-2-yl)prop-2-enoate Traditional Name

methyl (2E)-3-(furan-2-yl)prop-2-enoate CAS Registry Number

623-18-7 SMILES

COC(=O)C=CC1=CC=CO1

InChI Identifier

InChI=1S/C8H8O3/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+

InChI Key

PLNJUBIUGVATKW-SNAWJCMRSA-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
  • Heteroaromatic compounds
  • Furans
  • Enoate esters
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Hydrocarbon derivatives
  • Carbonyl compounds

    • Substituents

  • Fatty acid ester
  • Heteroaromatic compound
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Methyl ester
  • Furan
  • Carboxylic acid ester
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen 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

  • Cytoplasm
  • 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 Solubility1.99 mg/mLALOGPS logP1.78ALOGPS logP1.58ChemAxon logS-1.9ALOGPS pKa (Strongest Basic)-3.1ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area39.44 Å2ChemAxon Rotatable Bond Count3ChemAxon Refractivity40.22 m3·mol-1ChemAxon Polarizability15.43 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

  • Cytoplasm
  • 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

    FDB009832 KNApSAcK ID

    Not Available Chemspider ID

    4511400 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32399 Metagene Link

    HMDB32399 METLIN ID

    Not Available PubChem Compound

    5355414 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Tetrabenazine

    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: 8913833