2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE (CHEM005431)

Record Information
Version1.0
Creation Date2016-05-19 02:02:06 UTC
Update Date2026-08-23 17:29:32 UTC
Accession NumberCHEM005431
Identification
Common Name2,5-DIMETHYL-4-METHOXY-3(2H)-FURANONE
ClassSmall Molecule
Description
Mesifurane is found in fruits. Mesifurane is a constituent of various fruits including raspberry, strawberry, mango, pineapple, blackberry and cape gooseberry. Mesifurane is a flavouring agent
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,5-Dimethyl 4-methoxy furan-3-oneHMDB
2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanoneHMDB
2,5-Dimethyl-4-methoxy-3(2H)-furanoneHMDB, MeSH
3(2H)-Furanone, 2,5-dimethyl-4-methoxyHMDB
4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-oneHMDB
4-Methoxy-2,5-dimethyl-3(2H)-furanoneHMDB, MeSH
4-Methoxy-2,5-dimethylfuran-3(2H)-oneHMDB
FEMA 3664HMDB
MesifuranHMDB
O-MethylfuraneolHMDB
DMMF CPDMeSH, HMDB
Chemical FormulaC7H10O3
Average Molecular Mass142.153 g/mol
Monoisotopic Mass142.063 g/mol
CAS Registry Number4077-47-8
IUPAC Name4-methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Traditional Name4-methoxy-2,5-dimethyl-2H-furan-3-one
SMILESCOC1=C(C)OC(C)C1=O
InChI IdentifierInChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
InChI KeySIMKGHMLPVDSJE-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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility152 g/LALOGPS
logP0.43ALOGPS
logP0.32ChemAxon
logS0.03ALOGPS
pKa (Strongest Acidic)8.18ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.04 m³·mol⁻¹ChemAxon
Polarizability14.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0034230
FooDB IDFDB012541
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID55261
ChEBI IDNot Available
PubChem Compound ID61325
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.