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3-(5-Methyl-2-furyl)prop-2-enal

Common Name

3-(5-Methyl-2-furyl)prop-2-enal Description

3-(5-Methyl-2-furyl)prop-2-enal is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).3-(5-Methyl-2-furyl)prop-2-enal belongs to the family of Furans. These are compounds containing a furan ring, which is a five-member aromatic ring with one oxygen atom, four carbon atoms. Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32400 (3-(5-Methyl-2-furyl)prop-2-enal)

Synonyms

Value Source (e)-2-Methyl-3-(5-methyl-2-furyl)prop-2-enalHMDB

Chemical Formlia

C8H8O2 Average Molecliar Weight

136.1479 Monoisotopic Molecliar Weight

136.0524295 IUPAC Name

(2E)-3-(5-methylfuran-2-yl)prop-2-enal Traditional Name

(2E)-3-(5-methylfuran-2-yl)prop-2-enal CAS Registry Number

5555-90-8 SMILES

CC1=CC=C(O1)C=CC=O

InChI Identifier

InChI=1S/C8H8O2/c1-7-4-5-8(10-7)3-2-6-9/h2-6H,1H3/b3-2+

InChI Key

XYYLGSWUPMPWLD-NSCUHMNNSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as heteroaromatic compounds. These are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. Kingdom

Organic compounds Super Class

Organoheterocyclic compounds Class

Heteroaromatic compounds Sub Class

Not Available Direct Parent

Heteroaromatic compounds Alternative Parents

  • Furans
  • Enals
  • Oxacyclic compounds
  • Hydrocarbon derivatives
  • Aldehydes

    • Substituents

  • Heteroaromatic compound
  • Furan
  • Enal
  • Alpha,beta-unsaturated aldehyde
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aromatic heteromonocyclic compound

    • Molecliar Framework

    Aromatic heteromonocyclic compounds External Descriptors

    Not Available Ontology Status

    Expected but not Quantified Origin

  • Endogenous

  • Food

    • Biofunction

    Not Available Application

  • Nutrient

    • Cellliar locations

  • Cytoplasm
  • Extracellliar

    • 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 Solubility1.2 mg/mLALOGPS logP1.41ALOGPS logP1.24ChemAxon logS-2.1ALOGPS pKa (Strongest Basic)-2.6ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area30.21 Å2ChemAxon Rotatable Bond Count2ChemAxon Refractivity39.68 m3·mol-1ChemAxon Polarizability14.57 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

    • 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

    FDB009834 KNApSAcK ID

    Not Available Chemspider ID

    9609842 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32400 Metagene Link

    HMDB32400 METLIN ID

    Not Available PubChem Compound

    11434978 PDB ID

    Not Available ChEBI ID

    Not Available

    Product: Cysteamine (Hydrochloride)

    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: 19223556