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Showing Compound 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one (FDB013724)

Record Information
Version1.0
Creation date2010-04-08 22:10:52 UTC
Update date2018-05-29 01:07:17 UTC
Primary IDFDB013724
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name7-Ethoxy-4-methyl-2H-1-benzopyran-2-one
Description7-Ethoxy-4-methyl-2H-1-benzopyran-2-one 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). 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one is a nutty and walnut tasting compound. Based on a literature review very few articles have been published on 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one.
CAS Number87-05-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
4-Methyl-7-ethoxycoumarinHMDB
7-Ethoxy-4-methyl-2H-chromen-2-oneHMDB
7-Ethoxy-4-methyl-coumarinHMDB
7-Ethoxy-4-methylcoumarinHMDB
Coumarin, 7-ethoxy-4-methyl- (8ci)HMDB
Ethoxy resocyaninHMDB
Ethyl 4-methylumbelliferyl etherHMDB
MadescolHMDB
MaraniolHMDB
7-Ethoxy-4-methyl-2H-1-benzopyran-2-oneMeSH
2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl-biospider
Coumarin, 7-ethoxy-4-methyl-biospider
Coumarin, 7-ethoxy-4-methyl- (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility0.22 g/LALOGPS
logP2.79ALOGPS
logP2.28ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity57.04 m³·mol⁻¹ChemAxon
Polarizability21.75 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H12O3
IUPAC name7-ethoxy-4-methyl-2H-chromen-2-one
InChI IdentifierInChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
InChI KeyNKRISXMDKXBVRJ-UHFFFAOYSA-N
Isomeric SMILESCCOC1=CC2=C(C=C1)C(C)=CC(=O)O2
Average Molecular Weight204.2219
Monoisotopic Molecular Weight204.07864425
Classification
Description 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
  • Benzopyran
  • 1-benzopyran
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Lactone
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.58%; H 5.92%; O 23.50%DFC
Melting PointMp 114° (95°)DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS7-Ethoxy-4-methyl-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-0900000000-8021ea65e5b26807da77Spectrum
Predicted GC-MS7-Ethoxy-4-methyl-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS7-Ethoxy-4-methyl-2H-1-benzopyran-2-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0290000000-c1fb31905d845ff7fc622016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0960000000-b0463a89cc0fa4c1d9ff2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00p0-2900000000-39f785688a2d5e4bd7492016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0390000000-2b4ae5af36b38c88cd3f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ufr-0940000000-0c0a6dbe964d7f66625a2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0059-0900000000-85ed10d2c4cf1d8570042016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-fc4cefcdeecbfb97d7b12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0590000000-1495f29e40b7bec76d712021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-015j-0900000000-e2990da0b85cc84aacce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0190000000-6df0f51c8e2da18743172021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0910000000-a79ce5dd04f1392b79182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05o1-2900000000-c749cc75d3cad58a97fd2021-09-22View Spectrum
NMRNot Available
ChemSpider ID59963
ChEMBL IDCHEMBL1982193
KEGG Compound IDNot Available
Pubchem Compound ID66595
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB35095
CRC / DFC (Dictionary of Food Compounds) IDFXK96-K:JGH61-K
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1046751
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
nutty
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
walnut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference