Record Information
Version1.0
Creation date2010-04-08 22:11:59 UTC
Update date2018-05-29 01:20:53 UTC
Primary IDFDB015673
Secondary Accession Numbers
  • FDB006377
Chemical Information
FooDB Namebeta-Patchoulene
Description1,5,11,11-Tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene, also known as 1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene, belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. 1,5,11,11-Tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene is possibly soluble (in water) and possibly neutral. 1,5,11,11-Tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene has been detected, but not quantified in, herbs and spices. This could make 1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene a potential biomarker for the consumption of these foods.
CAS Number514-51-2
Structure
Thumb
Synonyms
SynonymSource
1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9ciHMDB
b-PatchouleneHMDB
beta-PatchouleneMeSH
β-Patchoulenebiospider
1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9CIdb_source
Predicted Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP5.68ALOGPS
logP4.06ChemAxon
logS-4.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity65.43 m³·mol⁻¹ChemAxon
Polarizability25.68 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC15H24
IUPAC name1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene
InChI IdentifierInChI=1S/C15H24/c1-10-5-6-13-12(10)9-11-7-8-15(13,4)14(11,2)3/h10-11H,5-9H2,1-4H3
InChI KeyCSKINCSXMLCMAR-UHFFFAOYSA-N
Isomeric SMILESCC1CCC2=C1CC1CCC2(C)C1(C)C
Average Molecular Weight204.3511
Monoisotopic Molecular Weight204.187800768
Classification
Description belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassPolycyclic hydrocarbons
Sub ClassNot Available
Direct ParentPolycyclic hydrocarbons
Alternative Parents
Substituents
  • Polycyclic hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Unsaturated hydrocarbon
  • Olefin
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External Descriptors
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 88.16%; H 11.84%DFC
Melting PointNot Available
Boiling PointBp0.6 66.8°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical Rotation[a]30D -42.6 (c, 10.5 in CHCl3)DFC
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn25D 1.4978DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ti-1900000000-2d7a3a8d049ac57cd8b0JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0190000000-25c747dd9b9dad18fd0bJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-4690000000-28ca738ff387aa98d09eJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udr-9600000000-c80b8a400bfc2f4a6299JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-1baf93a940cd95f4a7e4JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-cf364b1176c50c407bbeJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-2910000000-82f8cd5766e4f9cb0fb7JSpectraViewer
ChemSpider ID91917
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID101731
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36736
CRC / DFC (Dictionary of Food Compounds) IDKFT45-U:KFT45-U
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00021290
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