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Showing Compound 3,6-Dimethyl-2(3H)-benzofuranone (FDB018355)

Record Information
Version1.0
Creation date2010-04-08 22:13:40 UTC
Update date2018-05-29 01:36:13 UTC
Primary IDFDB018355
Secondary Accession Numbers
  • FDB018357
Chemical Information
FooDB Name3,6-Dimethyl-2(3H)-benzofuranone
Description3,6-Dimethyl-2(3H)-benzofuranone belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom. 3,6-Dimethyl-2(3H)-benzofuranone is a coconut tasting compound. Based on a literature review very few articles have been published on 3,6-Dimethyl-2(3H)-benzofuranone.
CAS Number65817-24-5
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
FEMA 3863HMDB
FuramintonHMDB
Predicted Properties
PropertyValueSource
Water Solubility0.65 g/LALOGPS
logP2.58ALOGPS
logP2.5ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)11.89ChemAxon
pKa (Strongest Basic)-7.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.47 m³·mol⁻¹ChemAxon
Polarizability17.36 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H10O2
IUPAC name3,6-dimethyl-2,3-dihydro-1-benzofuran-2-one
InChI IdentifierInChI=1S/C10H10O2/c1-6-3-4-8-7(2)10(11)12-9(8)5-6/h3-5,7H,1-2H3
InChI KeyJSJKAEKKWQOCEZ-UHFFFAOYSA-N
Isomeric SMILESCC1C(=O)OC2=C1C=CC(C)=C2
Average Molecular Weight162.1852
Monoisotopic Molecular Weight162.068079564
Classification
Description Belongs to the class of organic compounds known as benzofurans. These are organic compounds containing a benzene ring fused to a furan. Furan is a five-membered aromatic ring with four carbon atoms and one oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassNot Available
Direct ParentBenzofurans
Alternative Parents
Substituents
  • Coumaran
  • Benzofuran
  • Benzenoid
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.06%; H 6.21%; O 19.73%DFC
Melting PointNot Available
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-MS3,6-Dimethyl-2(3H)-benzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-07cr-1900000000-043d52490d7c003bc82dSpectrum
Predicted GC-MS3,6-Dimethyl-2(3H)-benzofuranone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-355467b5a9c0d99a2ab72016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0900000000-f97158a48498ac6633652016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9600000000-6e71e8578486d86e64ce2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4eabcdcdfcbbf4ea3fcb2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02t9-0900000000-6233c1a269205480f6a32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-3900000000-caa30ea75b098423fc132016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0900000000-53431212560e2afcdee42021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0903-2900000000-24b9f71e7d3c4efa233a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-9200000000-866d65c8f084377502c62021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-4d3d221c51bdf4e740a22021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-dfd473a17fcbf9686fd12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mo-9800000000-ee66fd3d4b7203d94f7e2021-09-22View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDLJW05-K:LJW05-K
EAFUS ID3183
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1548341
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
coconut
  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