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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:48:38 UTC
Update Date2021-09-14 15:00:48 UTC
HMDB IDHMDB0032233
Secondary Accession Numbers
  • HMDB32233
Metabolite Identification
Common Name2,5-Dimethyl-3(2H)-furanone
Description2,5-Dimethyl-3(2H)-furanone, also known as 2,5-dimethylfuran-3(2H)-one or 2H-furan-3-one, 2,5-dimethyl, belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. 2,5-Dimethyl-3(2H)-furanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 2,5-Dimethyl-3(2H)-furanone is a caramel, ester, and fruity tasting compound. Outside of the human body,.
Structure
Data?1563862235
Synonyms
ValueSource
2,5-Dimethyl-furan-3-oneHMDB
2,5-Dimethylfuran-3(2H)-oneHMDB
2H-Furan-3-one, 2,5-dimethylHMDB
Chemical FormulaC6H8O2
Average Molecular Weight112.1265
Monoisotopic Molecular Weight112.0524295
IUPAC Name2,5-dimethyl-2,3-dihydrofuran-3-one
Traditional Name2,5-dimethyl-2H-furan-3-one
CAS Registry Number14400-67-0
SMILES
CC1OC(C)=CC1=O
InChI Identifier
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
InChI KeyASOSVCXGWPDUGN-UHFFFAOYSA-N
Chemical Taxonomy
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
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility75.4 g/LALOGPS
logP0.56ALOGPS
logP0.73ChemAxon
logS-0.17ALOGPS
pKa (Strongest Acidic)8ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.33 m³·mol⁻¹ChemAxon
Polarizability11.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-9000000000-f11f8e9750753a4362352017-09-01View Spectrum
MSMass Spectrum (Electron Ionization)splash10-014l-9000000000-f11f8e9750753a4362352021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2900000000-34cacc92ccc403ff698c2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9800000000-4a6a408f60084707f9fd2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-1003-9000000000-ab63e2a7083c327064bc2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-d3b1fc7d6530263eda6c2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-4900000000-6528cbabbc9ce0dfd09a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-9000000000-c93e5ef82fefaca522202016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-5cc7bac41d95c70e36912021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01ox-9200000000-671ce03abf3d31226b7f2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9000000000-ea6dc3cd364b46907c772021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03y3-9200000000-26dffa7237a7ff9663fb2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-71f39ea33a48b178d0bd2021-09-07View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-af0d9d8a0830fb4d19a02021-09-07View Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009313
KNApSAcK IDNot Available
Chemspider ID77321
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85730
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .