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Showing Compound alpha-Furyl methyl diketone (FDB010903)

Record Information
Version1.0
Creation date2010-04-08 22:09:21 UTC
Update date2019-11-26 03:04:16 UTC
Primary IDFDB010903
Secondary Accession NumbersNot Available
Chemical Information
FooDB Namealpha-Furyl methyl diketone
Descriptionalpha-Furyl methyl diketone, also known as 1-(2-furanyl)-1,2-propanedione, 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. alpha-Furyl methyl diketone is an extremely weak basic (essentially neutral) compound (based on its pKa). alpha-Furyl methyl diketone has been detected, but not quantified in, coffee and coffee products. This could make alpha-furyl methyl diketone a potential biomarker for the consumption of these foods.
CAS Number1438-92-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
a-Furyl methyl diketoneGenerator
Α-furyl methyl diketoneGenerator
1-(2-Furanyl)-1,2-propanedioneHMDB
1-(2-Furyl)-1,2-propanedioneHMDB
1-(2-Furyl)propane-1,2-dioneHMDB
1-(2-furyl)-1,2-propanedionebiospider
1,2-Propanedione, 1-(2-furanyl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility11.9 g/LALOGPS
logP0.66ALOGPS
logP0.88ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)16.51ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area47.28 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.2 m³·mol⁻¹ChemAxon
Polarizability13.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H6O3
IUPAC name1-(furan-2-yl)propane-1,2-dione
InChI IdentifierInChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3
InChI KeyJXZJRYDTSDCGLO-UHFFFAOYSA-N
Isomeric SMILESCC(=O)C(=O)C1=CC=CO1
Average Molecular Weight138.1207
Monoisotopic Molecular Weight138.031694058
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 60.87%; H 4.38%; O 34.75%DFC
Melting PointMp 60-61°DFC
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSalpha-Furyl methyl diketone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9000000000-99462dd9f204f1ba41f8Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0079-0900000000-33d3930ce9664ebc6586Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-2900000000-a16498161daa3a35ff29Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-3900000000-9280b83b3c6528011793Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-2900000000-083508b423373d5d9308Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000b-9700000000-3de2a16ab902a6f40df7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9200000000-796a107a789a3bf05e1eSpectrum
NMRNot Available
ChemSpider ID66657
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID74038
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32920
CRC / DFC (Dictionary of Food Compounds) IDFTS31-Z:FTS31-Z
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