Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2018-05-28 23:11:02 UTC
Primary IDFDB003197
Secondary Accession Numbers
  • FDB016567
Chemical Information
FooDB NameDihydro-2-methyl-3(2H)-furanone
Description2-Methyltetrahydrofuran-3-one, also known as fema 3373 or tetrahydro-2-methyl-3-furanone, belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. 2-Methyltetrahydrofuran-3-one is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyltetrahydrofuran-3-one is a sweet, bread, and buttery tasting compound.
CAS Number3188-00-9
Structure
Thumb
Synonyms
SynonymSource
FEMA 3373HMDB
Tetrahydro-2-methyl-3-furanoneHMDB
Coffee furanoneHMDB
Dihydro-2-methyl-3(2H)-furanoneHMDB
2-Methyl-2H-furan-3-oneHMDB
2-Methyl-3-ketotetrahydrofuranHMDB
2-Methyl-3-oxotetrahydrofuranHMDB
2-Methyldihydrofuran-3(2H)-oneHMDB
2-Methyldihydrofuran-3-oneHMDB
2-Methyloxolan-3-oneHMDB
2-Methyltetrahydrofuran-3-ketoneHMDB
Dihydro-2-methyl-3-furanoneHMDB
Predicted Properties
PropertyValueSource
Water Solubility285 g/LALOGPS
logP-0.23ALOGPS
logP0.44ChemAxon
logS0.45ALOGPS
pKa (Strongest Acidic)17.14ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.28 m³·mol⁻¹ChemAxon
Polarizability10.22 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC5H8O2
IUPAC name2-methyloxolan-3-one
InChI IdentifierInChI=1S/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
InChI KeyFCWYQRVIQDNGBI-UHFFFAOYSA-N
Isomeric SMILESCC1OCCC1=O
Average Molecular Weight100.1158
Monoisotopic Molecular Weight100.0524295
Classification
Description belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Tetrahydrofuran
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 59.98%; H 8.05%; O 31.96%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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9000000000-e3f8793e49d60fd01706JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-292e7d61f2837f8a2bdbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-4900000000-edfea591ca0bfab8dc64JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pb9-9000000000-068b28f9e446c64e3b11JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-9dafb9e0683d4e36c353JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-5c82778d6e8d3cd09ce1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-4516d0e13d4cac50eae8JSpectraViewer
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) IDCST72-D:CST72-D
EAFUS ID2499
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036001
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bread
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
buttery
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nutty
  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