Record Information
Version1.0
Creation date2010-04-08 22:08:16 UTC
Update date2020-02-24 19:10:57 UTC
Primary IDFDB008816
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameCepanone
DescriptionCepanone belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Cepanone has been detected, but not quantified in, several different foods, such as red onion, garden onions (Allium cepa), welsh onions (Allium fistulosum), garden onion (var.), and onion-family vegetables. This could make cepanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cepanone.
CAS Number57877-72-2
Structure
Thumb
Synonyms
SynonymSource
2,3-dihydro-2-N-Octyl-5-methyl-furan-3-oneHMDB
2,3-dihydro-5-Methyl-2-N-octylfuran-3-oneHMDB
2H-Furan-3-one, 5-methyl-2-octylHMDB
5-Methyl-2-octyl-3(2H)-furanoneHMDB
2,3-Dihydro-2-n-octyl-5-methyl-furan-3-onebiospider
2,3-Dihydro-5-methyl-2-n-octylfuran-3-onebiospider
3(2H)-Furanone, 5-methyl-2-octyl-biospider
Cepanonedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.031 g/LALOGPS
logP3.76ALOGPS
logP3.92ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)8.43ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.46 m³·mol⁻¹ChemAxon
Polarizability26.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H22O2
IUPAC name5-methyl-2-octyl-2,3-dihydrofuran-3-one
InChI IdentifierInChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3
InChI KeyZLLDSWALGJWTSW-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC1OC(C)=CC1=O
Average Molecular Weight210.3126
Monoisotopic Molecular Weight210.161979948
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
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 74.24%; H 10.54%; O 15.21%DFC
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-MS
TypeDescriptionSplash KeyView
Predicted GC-MSCepanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014m-9200000000-615f72c98a90be7003c8Spectrum
Predicted GC-MSCepanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1590000000-93d8f766a699a645001f2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9830000000-9f02d800856571c1a2fd2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mo-9200000000-1ea8820e483d2b812b202016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1190000000-94893941925ee5aa114f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1590000000-353bd043c231eee708022016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9600000000-d602392d118f5195b4c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0cdl-9210000000-d39a4cc9ea986e5a88962021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-9200000000-003ff577025df98f44ce2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-eee10f5a7cfdcb015e1a2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-b989395baa8c25be3f802021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1290000000-aeea3203ffc679d535ab2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0603-8900000000-aed9b163d613449772152021-09-23View Spectrum
NMRNot Available
ChemSpider ID461360
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID529383
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32098
CRC / DFC (Dictionary of Food Compounds) IDDYN48-X:DYN48-X
EAFUS IDNot Available
Dr. Duke IDCEPANONE
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— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).