Record Information
Version1.0
Creation date2010-04-08 22:11:57 UTC
Update date2019-11-26 03:11:56 UTC
Primary IDFDB015615
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one
Description2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one has been detected, but not quantified in, fruits and quinces (Cydonia oblonga). This could make 2,2,6,7-tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one.
CAS Number99901-22-1
Structure
Thumb
Synonyms
SynonymSource
1,4,5,7a-tetrahydro-1,4,4,7a-Tetramethyl-2H-inden-2-one, 9ciHMDB
2,2,6,7-tetramethylbicyclo[4.3.0]Nona-1(9),4-dienHMDB
1,4,5,7a-Tetrahydro-1,4,4,7a-tetramethyl-2H-inden-2-one, 9CIdb_source
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dienbiospider
2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-onedb_source
Predicted Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP3.77ALOGPS
logP3.07ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity60.16 m³·mol⁻¹ChemAxon
Polarizability22.04 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC13H18O
IUPAC name1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-one
InChI IdentifierInChI=1S/C13H18O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-9H,6H2,1-4H3
InChI KeyKTDAEZJBJUWAPC-UHFFFAOYSA-N
Isomeric SMILESCC1C(=O)C=C2C1(C)C=CCC2(C)C
Average Molecular Weight190.2814
Monoisotopic Molecular Weight190.135765198
Classification
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 82.06%; H 9.53%; O 8.41%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]26D +11 (c, 0.2 in MeOH)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01xt-0900000000-17bffd7ca21b1bafdda6Spectrum
Predicted GC-MS2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-7c91cd61932b551050e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-1900000000-e682e1dcb4c52a3953c8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9300000000-d955792af640da5f4ce7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ded3eaef6af29c6c9a89Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-f0eab8ae2324b1cdb066Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gi-1900000000-478cafdbf7cbb08df9f8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-a14e2e875b7c0d46796eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052o-5900000000-da70c4dd7160a5985917Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-9800000000-b93e4ba8d0d2e13aade8Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e256e4b34c2e1cd9831eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-9fd65e76a42a9e2520f6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-caa664de02c7eba8df2dSpectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36685
CRC / DFC (Dictionary of Food Compounds) IDKDV38-Q:KDV39-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021958
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— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.