| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-19 01:57:33 UTC |
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| Update Date | 2016-11-09 01:09:28 UTC |
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| Accession Number | CHEM005039 |
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| Identification |
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| Common Name | CARYOPHYLLENE ALCOHOL |
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| Class | Small Molecule |
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| Description | Flavouring compound [Flavornet] |
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| Contaminant Sources | - EAFUS Chemicals
- FooDB Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| beta-Caryophyllene alcohol | HMDB | | Caryolan-1-ol | HMDB | | 4,4,8-Trimethyltricyclo(6.3.1.02,5)dodecan-1-ol | HMDB |
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| Chemical Formula | C15H26O |
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| Average Molecular Mass | 222.372 g/mol |
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| Monoisotopic Mass | 222.198 g/mol |
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| CAS Registry Number | 4586-22-5 |
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| IUPAC Name | (1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol |
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| Traditional Name | (1R,2S,5R,8S)-4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol |
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| SMILES | [H][C@]12CC(C)(C)[C@]1([H])CC[C@]1(C)CCC[C@@]2(O)C1 |
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| InChI Identifier | InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1 |
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| InChI Key | FUQAYSQLAOJBBC-PAPYEOQZSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Alcohols and polyols |
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| Direct Parent | Tertiary alcohols |
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| Alternative Parents | |
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| Substituents | - Tertiary alcohol
- Cyclic alcohol
- Hydrocarbon derivative
- Aliphatic homopolycyclic compound
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| Molecular Framework | Aliphatic homopolycyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0090000000-f722d04da4e967382a9b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-1290000000-68742d2f6dacdd03ba4c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054x-8910000000-6d5494cbf7239c6a6288 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-df53e329d8b4cb321660 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-78f3f8caa5d303c302f1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3950000000-68721e6a300ef023c3c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1190000000-a5cba1f33314ad7d03b8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05gi-7890000000-f18a1d77918874b2aebc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9100000000-9d7ca763ce31215f13f5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-519e0e3856b93dbdb25b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01b9-0090000000-d11503112ee11674b636 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0303898 |
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| FooDB ID | FDB029744 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 9920922 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 11746218 |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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