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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:34 UTC
Update Date2019-07-23 06:10:57 UTC
HMDB IDHMDB0032394
Secondary Accession Numbers
  • HMDB32394
Metabolite Identification
Common Name6-Methylcoumarin
Description6-Methylcoumarin is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]")
Structure
Data?1563862257
Synonyms
ValueSource
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 FormulaC10H8O2
Average Molecular Weight160.1693
Monoisotopic Molecular Weight160.0524295
IUPAC Name6-methyl-2H-chromen-2-one
Traditional Name6-methylchromen-2-one
CAS Registry Number92-48-8
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 KeyFXFYOPQLGGEACP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis 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).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
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
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point76.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP1.94ALOGPS
logP2.3ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.59 m³·mol⁻¹ChemAxon
Polarizability16.58 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03yi-0900000000-8eac7de5eeeaaeff00caJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0900000000-390c548b016af21d252aJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0900000000-056c89ae0fa708b65bf8JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0900000000-f8e4cc4eb2f58dfd352dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-1900000000-e36784c6e8d76daf748dJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0pvi-2900000000-4a210ddd6989544b7fcdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-119f3d995862d1776628JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-cad2ea6af6a22b5812baJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-4900000000-b5172e9fd3c9c9023ffbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0900000000-3487a9c00e8f7083ace4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0900000000-060ad0442474cb29df31JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1900000000-48f60509f86e42c2e22fJSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009822
KNApSAcK IDNot Available
Chemspider ID6825
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7092
PDB IDNot Available
ChEBI ID563586
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .