Record Information
Version1.0
Creation date2010-04-08 22:13:05 UTC
Update date2019-11-26 03:14:49 UTC
Primary IDFDB017423
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEgomaketone
DescriptionEgomaketone, also known as 3-penten-1-one, belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. Egomaketone is an extremely weak basic (essentially neutral) compound (based on its pKa). Egomaketone has been detected, but not quantified in, fats and oils and herbs and spices. This could make egomaketone a potential biomarker for the consumption of these foods.
CAS Number59204-74-9
Structure
Thumb
Synonyms
SynonymSource
1-(3-Furanyl)-4-methyl-3-penten-1-oneHMDB
1-(3-Furanyl)-4-methyl-3-penten-1-one, 9ciHMDB
3-(4-Methyl-3-pentenoyl)furanHMDB
3-Penten-1-oneHMDB
EgomacetoneHMDB
1-(3-Furanyl)-4-methyl-3-penten-1-one, 9CIdb_source
3-Penten-1-one, 1-(3-furanyl)-4-methyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility0.68 g/LALOGPS
logP2.25ALOGPS
logP2.14ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)16.74ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.2 m³·mol⁻¹ChemAxon
Polarizability17.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H12O2
IUPAC name1-(furan-3-yl)-4-methylpent-3-en-1-one
InChI IdentifierInChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
InChI KeyMGIXHQSSTZKVOO-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCC(=O)C1=COC=C1
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
Classification
Description belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAryl alkyl ketones
Alternative Parents
Substituents
  • Aryl alkyl ketone
  • 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 stateLiquid
Physical DescriptionNot Available
Mass CompositionC 73.15%; H 7.37%; O 19.49%DFC
Melting PointMp 17°DFC
Boiling PointBp13 116-117°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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-9100000000-1dc86c5e01791b89d55aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-bb585ad07e7bb52f2ca6JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kb-9700000000-3545020af428cc443a0aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-9200000000-39f68bbaaf55532760e5JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-a59beeb74ea16134f945JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03xr-3900000000-9811fee63549f824286cJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-6900000000-9eab17cd699835dd7bb4JSpectraViewer
ChemSpider ID39173
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID42978
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB38184
CRC / DFC (Dictionary of Food Compounds) IDKXP92-I:KXP92-I
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00010313
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