Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2019-11-26 03:04:16 UTC
Primary IDFDB010902
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl 2-furanyl diketone
DescriptionEthyl 2-furanyl diketone belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. Ethyl 2-furanyl diketone is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethyl 2-furanyl diketone has been detected, but not quantified in, coffee and coffee products. This could make ethyl 2-furanyl diketone a potential biomarker for the consumption of these foods.
CAS Number1438-90-0
Structure
Thumb
Synonyms
SynonymSource
Ethyl 2-furanyl diketonedb_source
Predicted Properties
PropertyValueSource
Water Solubility6.57 g/LALOGPS
logP1.29ALOGPS
logP1.58ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)17.09ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.28 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity38.82 m³·mol⁻¹ChemAxon
Polarizability14.97 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H8O3
IUPAC name1-(furan-2-yl)butane-1,2-dione
InChI IdentifierInChI=1S/C8H8O3/c1-2-6(9)8(10)7-4-3-5-11-7/h3-5H,2H2,1H3
InChI KeyIWMXBRWYPMCNQM-UHFFFAOYSA-N
Isomeric SMILESCCC(=O)C(=O)C1=CC=CO1
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
Classification
Description Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl ketones
Alternative Parents
Substituents
  • Aryl ketone
  • Alpha-diketone
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.15%; H 5.30%; O 31.55%DFC
Melting PointNot Available
Boiling PointBp6 95-96°DFC
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 Indexn22D 1.5172DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl 2-furanyl diketone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-9701d32a8d51c0a79697Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1900000000-37915f321108c769acdbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9400000000-ed36421fe1cc4441042aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-9000000000-f0163b39c8ca9d6fb9c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-b2459bcd649abed89f1fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ku2-9300000000-a110b90d0a84a9fa5edfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0159-9000000000-f1abec1283c75a8fac24Spectrum
NMRNot Available
ChemSpider ID14419279
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID19776197
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32919
CRC / DFC (Dictionary of Food Compounds) IDFTR98-T:FTR98-T
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