Record Information
Version1.0
Creation date2015-05-07 18:37:36 UTC
Update date2019-11-26 03:21:36 UTC
Primary IDFDB030105
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(2E)-2-butylidene-4-hydroxy-5-methyl-3(2H)-furanone
Description (2e)-2-butylidene-4-hydroxy-5-methyl-3(2h)-furanone is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). (2e)-2-butylidene-4-hydroxy-5-methyl-3(2h)-furanone can be found in a number of food items such as yardlong bean, pepper (c. annuum), common grape, and alfalfa, which makes (2e)-2-butylidene-4-hydroxy-5-methyl-3(2h)-furanone a potential biomarker for the consumption of these food products.
CAS NumberNot Available
Structure
Thumb
Synonyms
SynonymSource
Not AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility7.42 g/LALOGPS
logP1.76ALOGPS
logP1.44ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)8.07ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area49.36 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.14 m³·mol⁻¹ChemAxon
Polarizability17.7 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC9H11O3
IUPAC name5-butylidene-2-methyl-4-oxo-4,5-dihydrofuran-3-olate
InChI IdentifierInChI=1S/C9H12O3/c1-3-4-5-7-9(11)8(10)6(2)12-7/h5,10H,3-4H2,1-2H3/p-1
InChI KeyJJPKPKGALPXILL-UHFFFAOYSA-M
Isomeric SMILESCCCC=C1OC(C)=C([O-])C1=O
Average Molecular Weight167.185
Monoisotopic Molecular Weight167.071367794
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
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Organic anion
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
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-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-3900000000-07948edd9bcf777564312019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2900000000-267e8a75c10ea122da2e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-9100000000-c675f229100deb614a9a2019-02-23View 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) IDNot Available
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 IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference