Record Information
Version1.0
Creation date2010-04-08 22:15:14 UTC
Update date2019-11-26 03:19:22 UTC
Primary IDFDB020738
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one
Description(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on (E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one.
CAS Number53098-76-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.038 g/LALOGPS
logP4.24ALOGPS
logP4.13ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)16.95ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity71.84 m³·mol⁻¹ChemAxon
Polarizability26.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC15H20O2
IUPAC name(6E)-9-(furan-3-yl)-2,6-dimethylnona-2,6-dien-4-one
InChI IdentifierInChI=1S/C15H20O2/c1-12(2)9-15(16)10-13(3)5-4-6-14-7-8-17-11-14/h5,7-9,11H,4,6,10H2,1-3H3/b13-5+
InChI KeyUFGQHNWFUWHNSS-WLRTZDKTSA-N
Isomeric SMILESCC(C)=CC(=O)C\C(C)=C\CCC1=COC=C1
Average Molecular Weight232.3181
Monoisotopic Molecular Weight232.146329884
Classification
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Aromatic monoterpenoid
  • Monocyclic monoterpenoid
  • Acryloyl-group
  • Enone
  • Furan
  • Alpha,beta-unsaturated ketone
  • Heteroaromatic compound
  • Ketone
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-9610000000-b63267e532464feb525cSpectrum
Predicted GC-MS(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(E)-9-(3-Furanyl)-2,6-dimethyl-2,6-nonadien-4-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-1490000000-4a1e3bc3ba3741d54a8b2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053r-9620000000-9457dae1154281ee99a52017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9100000000-63f6eff9f9b92bb798c92017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-67ff4ed7f7cb425f18272017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-053r-8590000000-3c6cf379d3a998b09dcf2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-9510000000-deddcaeceb9af21670dd2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-5940000000-c85c3a222bf923f9de8f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0560-8910000000-008a7ce5d18891af7b622021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a7m-5900000000-07f48368f2588058c6582021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0090000000-25f3ea6e8c6d224819952021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qa-5590000000-2004ec5fbcc7b18e92762021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-016s-9300000000-cfa2b54150e9b0e02f672021-09-23View Spectrum
NMRNot Available
ChemSpider ID4519252
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID5367769
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40902
CRC / DFC (Dictionary of Food Compounds) IDMXL64-D:MXL65-E
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
Processing...
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