| Record Information |
|---|
| Version | 1.0 |
|---|
| Creation Date | 2016-05-25 22:48:06 UTC |
|---|
| Update Date | 2016-11-09 01:18:12 UTC |
|---|
| Accession Number | CHEM026119 |
|---|
| Identification |
|---|
| Common Name | Patchoulene |
|---|
| Class | Small Molecule |
|---|
| Description | Constituent of guaiac wood oil (Bulnesia sarmienti). beta-Patchoulene is found in herbs and spices. |
|---|
| Contaminant Sources | |
|---|
| Contaminant Type | Not Available |
|---|
| Chemical Structure | |
|---|
| Synonyms | | Value | Source |
|---|
| b-Patchoulene | Generator | | Β-patchoulene | Generator | | 1,2,3,4,5,6,7,8-Octahydro-1,4,9,9-tetramethyl-4,7-methanoazulene, 9ci | HMDB | | beta-Patchoulene | MeSH |
|
|---|
| Chemical Formula | C15H24 |
|---|
| Average Molecular Mass | 204.351 g/mol |
|---|
| Monoisotopic Mass | 204.188 g/mol |
|---|
| CAS Registry Number | 514-51-2 |
|---|
| IUPAC Name | 1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene |
|---|
| Traditional Name | 1,5,11,11-tetramethyltricyclo[6.2.1.0²,⁶]undec-2(6)-ene |
|---|
| SMILES | CC1CCC2=C1CC1CCC2(C)C1(C)C |
|---|
| InChI Identifier | InChI=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 Key | CSKINCSXMLCMAR-UHFFFAOYSA-N |
|---|
| Chemical Taxonomy |
|---|
| 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. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Hydrocarbons |
|---|
| Class | Polycyclic hydrocarbons |
|---|
| Sub Class | Not Available |
|---|
| Direct Parent | Polycyclic hydrocarbons |
|---|
| Alternative Parents | |
|---|
| Substituents | - Polycyclic hydrocarbon
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Aliphatic homopolycyclic compound
|
|---|
| Molecular Framework | Aliphatic homopolycyclic compounds |
|---|
| External Descriptors | |
|---|
| Biological Properties |
|---|
| Status | Detected and Not Quantified |
|---|
| Origin | Not Available |
|---|
| Cellular Locations | Not Available |
|---|
| Biofluid Locations | Not Available |
|---|
| Tissue Locations | Not Available |
|---|
| Pathways | Not Available |
|---|
| Applications | Not Available |
|---|
| Biological Roles | Not Available |
|---|
| Chemical Roles | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Appearance | Not Available |
|---|
| Experimental Properties | | Property | Value |
|---|
| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
|
|---|
| Predicted Properties | |
|---|
| Spectra |
|---|
| Spectra | | Spectrum Type | Description | Splash Key | View |
|---|
| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-01ti-1900000000-2d7a3a8d049ac57cd8b0 | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0190000000-25c747dd9b9dad18fd0b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-4690000000-28ca738ff387aa98d09e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udr-9600000000-c80b8a400bfc2f4a6299 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-1baf93a940cd95f4a7e4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-cf364b1176c50c407bbe | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-2910000000-82f8cd5766e4f9cb0fb7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0udi-0090000000-858f1eceba4ae0a70e7b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-6690000000-1e212c0db8b12cf7bf26 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0btd-9710000000-a62435e45e3cb6e7af48 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-9200000000-29103c5bf407db1ffda0 | Spectrum |
|
|---|
| Toxicity Profile |
|---|
| Route of Exposure | Not Available |
|---|
| Mechanism of Toxicity | Not Available |
|---|
| Metabolism | Not Available |
|---|
| Toxicity Values | Not Available |
|---|
| Lethal Dose | Not Available |
|---|
| Carcinogenicity (IARC Classification) | Not Available |
|---|
| Uses/Sources | Not Available |
|---|
| Minimum Risk Level | Not Available |
|---|
| Health Effects | Not Available |
|---|
| Symptoms | Not Available |
|---|
| Treatment | Not Available |
|---|
| Concentrations |
|---|
| Not Available |
|---|
| External Links |
|---|
| DrugBank ID | Not Available |
|---|
| HMDB ID | HMDB0036736 |
|---|
| FooDB ID | FDB015673 |
|---|
| Phenol Explorer ID | Not Available |
|---|
| KNApSAcK ID | C00021290 |
|---|
| BiGG ID | Not Available |
|---|
| BioCyc ID | Not Available |
|---|
| METLIN ID | Not Available |
|---|
| PDB ID | Not Available |
|---|
| Wikipedia Link | Not Available |
|---|
| Chemspider ID | 91917 |
|---|
| ChEBI ID | Not Available |
|---|
| PubChem Compound ID | 101731 |
|---|
| Kegg Compound ID | Not Available |
|---|
| YMDB ID | Not Available |
|---|
| ECMDB ID | Not Available |
|---|
| References |
|---|
| Synthesis Reference | Not Available |
|---|
| MSDS | Not Available |
|---|
| General References | |
|---|
