Record Information
Version1.0
Creation date2010-04-08 22:11:33 UTC
Update date2019-11-26 03:10:59 UTC
Primary IDFDB014938
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIsoegomaketone
DescriptionIsoegomaketone 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. Isoegomaketone is an extremely weak basic (essentially neutral) compound (based on its pKa). Isoegomaketone has been detected, but not quantified in, fats and oils and herbs and spices. This could make isoegomaketone a potential biomarker for the consumption of these foods.
CAS Number34348-59-9
Structure
Thumb
Synonyms
SynonymSource
1-(3-Furanyl)-4-methyl-2-penten-1-oneHMDB
1-(3-Furanyl)-4-methyl-2-penten-1-one, 9ciHMDB
1-(Furan-3-yl)-4-methylpent-2-en-1-oneMeSH
IsoegomaketoneMeSH
1-(3-Furanyl)-4-methyl-2-penten-1-one, 9CIdb_source
2-Penten-1-one, 1-(3-furanyl)-4-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.12 g/LALOGPS
logP2.48ALOGPS
logP2.55ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)16.23ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.45 m³·mol⁻¹ChemAxon
Polarizability18.14 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H12O2
IUPAC name(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
InChI IdentifierInChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
InChI KeyXEYCZVQIOJGCNL-ONEGZZNKSA-N
Isomeric SMILESCC(C)\C=C\C(=O)C1=COC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
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
  • Heteroaromatic compound
  • Alpha,beta-unsaturated ketone
  • Furan
  • Enone
  • Acryloyl-group
  • 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 73.15%; H 7.37%; O 19.49%DFC
Melting PointNot Available
Boiling PointBp1 77-80°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 IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSIsoegomaketone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0002-9700000000-e726bf7982edbebce1bdSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-2ad1ba85057fac5b1c2aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9800000000-cc3507a42ca695f772c5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9100000000-0ac9609bec5c8f097ea0Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1900000000-ad0539cba92e5029e953Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-3900000000-affc168446a26ec81ac3Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-7900000000-822d73aac440aae02364Spectrum
NMRNot Available
ChemSpider ID4477100
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5318556
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36098
CRC / DFC (Dictionary of Food Compounds) IDJXK95-B:JXK95-B
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010328
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