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6-Methylcoumarin

Common Name

6-Methylcoumarin Description

6-Methylcoumarin is used as a food additive [EAFUS] (“EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]”).6-Methylcoumarin belongs to the family of Coumarins and Derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Structure

MOLSDFPDBSMILESInChI

Structure for HMDB32394 (6-Methylcoumarin)

Synonyms

Value Source 5-Methyl-2-hydroxyphenylpropenoic acid lactoneChEBI 6-Methyl-1,2-benzopyroneChEBI 6-Methyl-2H-1-benzopyran-2-oneChEBI 6-Methyl-cis-O-coumarinic lactoneChEBI 6-MethylbenzopyroneChEBI 6-Methylcoumarinic anhydrideChEBI Methyl coumarinChEBI 5-Methyl-2-hydroxyphenylpropenoate lactoneGenerator 6-Methyl coumarinHMDB 6-Methyl-1, 2-benzopyroneHMDB 6-Methyl-2H-chromen-2-oneHMDB 6-Methyl-coumarinHMDB 6-MethylcumarinHMDB CocodescolHMDB PralinaHMDB ToncairHMDB ToncarineHMDB

Chemical Formlia

C10H8O2 Average Molecliar Weight

160.1693 Monoisotopic Molecliar Weight

160.0524295 IUPAC Name

6-methyl-2H-chromen-2-one Traditional Name

6-methylchromen-2-one CAS Registry Number

92-48-8 SMILES

CC1=CC2=C(OC(=O)C=C2)C=C1

InChI Identifier

InChI=1S/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3

InChI Key

FXFYOPQLGGEACP-UHFFFAOYSA-N Chemical Taxonomy Description

This compound belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Kingdom

Organic compounds Super Class

Phenylpropanoids and polyketides Class

Coumarins and derivatives Sub Class

Not Available Direct Parent

Coumarins and derivatives Alternative Parents

  • 1-benzopyrans
  • Pyranones and derivatives
  • Benzenoids
  • Heteroaromatic compounds
  • Lactones
  • Oxacyclic compounds
  • Monocarboxylic acids and derivatives
  • Organooxygen compounds
  • Hydrocarbon derivatives

    • Substituents

  • Coumarin
  • 1-benzopyran
  • Benzopyran
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Organoheterocyclic compound
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound

    • Molecliar Framework

    Aromatic heteropolycyclic compounds External Descriptors

  • coumarins (CHEBI:563586 )

    • 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 Point76.5 °CNot Available Boiling PointNot AvailableNot Available Water SolubilityNot AvailableNot Available LogPNot AvailableNot Available

    Predicted Properties

    Property Value Source Water Solubility0.4 mg/mLALOGPS logP1.94ALOGPS logP2.3ChemAxon logS-2.6ALOGPS pKa (Strongest Basic)-6.9ChemAxon Physiological Charge0ChemAxon Hydrogen Acceptor Count1ChemAxon Hydrogen Donor Count0ChemAxon Polar Surface Area26.3 Å2ChemAxon Rotatable Bond Count0ChemAxon Refractivity46.59 m3·mol-1ChemAxon Polarizability16.58 Å3ChemAxon Number of Rings2ChemAxon Bioavailability1ChemAxon Rlie of FiveYesChemAxon Ghose FilterYesChemAxon Vebers RlieYesChemAxon MDDR-like RlieYesChemAxon

    Spectra Spectra

    Spectrum Type Description Splash Key LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-03di-0900000000-390c548b016af21d252aView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-03di-0900000000-056c89ae0fa708b65bf8View in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0a4i-0900000000-f8e4cc4eb2f58dfd352dView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0a4i-1900000000-e36784c6e8d76daf748dView in MoNA LC-MS/MS

    LC-MS/MS Spectrum – LC-ESI-QTOF , positivesplash10-0pvi-2900000000-4a210ddd6989544b7fcdView in MoNA 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

    FDB009822 KNApSAcK ID

    Not Available Chemspider ID

    6825 KEGG Compound ID

    Not Available BioCyc ID

    Not Available BiGG ID

    Not Available Wikipedia Link

    Not Available NuGOwiki Link

    HMDB32394 Metagene Link

    HMDB32394 METLIN ID

    Not Available PubChem Compound

    7092 PDB ID

    Not Available ChEBI ID

    563586

    Product: Telithromycin

    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: 17277695