2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one (CHEM030344)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:50:05 UTC
Update Date2016-11-09 01:19:03 UTC
Accession NumberCHEM030344
Identification
Common Name2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one
ClassSmall Molecule
Description2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one is found in fruits. 2,2,6,7-Tetramethylbicyclo[4.3.0]nona-1(9),4-dien-8-one is from quince (Cydonia oblonga).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC13H18O
Average Molecular Mass190.281 g/mol
Monoisotopic Mass190.136 g/mol
CAS Registry Number99901-22-1
IUPAC Name1,4,4,7a-tetramethyl-2,4,5,7a-tetrahydro-1H-inden-2-one
Traditional Name1,4,4,7a-tetramethyl-1,5-dihydroinden-2-one
SMILESCC1C(=O)C=C2C1(C)C=CCC2(C)C
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01xt-0900000000-17bffd7ca21b1bafdda6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-7c91cd61932b551050e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-1900000000-e682e1dcb4c52a3953c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-9300000000-d955792af640da5f4ce7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-ded3eaef6af29c6c9a89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-f0eab8ae2324b1cdb066Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gi-1900000000-478cafdbf7cbb08df9f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-a14e2e875b7c0d46796eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052o-5900000000-da70c4dd7160a5985917Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-9800000000-b93e4ba8d0d2e13aade8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-e256e4b34c2e1cd9831eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-9fd65e76a42a9e2520f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-caa664de02c7eba8df2dSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0036685
FooDB IDFDB015615
Phenol Explorer IDNot Available
KNApSAcK IDC00021958
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014200
ChEBI ID168238
PubChem Compound ID85517881
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.