Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:12 UTC |
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Update date | 2019-11-26 03:12:40 UTC |
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Primary ID | FDB016050 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | beta-Caryophyllene alcohol |
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Description | Constituent of grapefruit juice, pimento berry, Korean chamchwi and the essential oils of Palmarosa, peppermint, clove, hop, pepper, bergamot and Sicilian sumac fruit (Rhus coriaria). Flavouring ingredient either alone or together with a-Caryophyllene alcohol KFS99-I. beta-Caryophyllene alcohol is found in many foods, some of which are citrus, pepper (spice), fruits, and herbs and spices. |
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CAS Number | 472-97-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C15H26O |
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IUPAC name | 4,4,8-trimethyltricyclo[6.3.1.0²,⁵]dodecan-1-ol |
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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 |
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InChI Key | FUQAYSQLAOJBBC-UHFFFAOYSA-N |
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Isomeric SMILES | CC1(C)CC2C1CCC1(C)CCCC2(O)C1 |
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Average Molecular Weight | 222.3663 |
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Monoisotopic Molecular Weight | 222.198365454 |
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Classification |
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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 | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | beta-Caryophyllene alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-06tf-3920000000-b68753a0c64ca8112abc | Spectrum | Predicted GC-MS | beta-Caryophyllene alcohol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0v7r-5290000000-2abb69265dc4b41e9d83 | Spectrum | Predicted GC-MS | beta-Caryophyllene alcohol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0090000000-f722d04da4e967382a9b | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-1290000000-68742d2f6dacdd03ba4c | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054x-8910000000-6d5494cbf7239c6a6288 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-df53e329d8b4cb321660 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-78f3f8caa5d303c302f1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-3950000000-68721e6a300ef023c3c0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-0090000000-ab61d8a2af41e6ed2e49 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-1290000000-b8ad223195b98618f733 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac0-9660000000-c0162b1be56a39c1cd11 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00l6-9100000000-768051f4547352e86ab4 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55073 |
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ChEMBL ID | CHEMBL1374805 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61125 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB37066 |
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CRC / DFC (Dictionary of Food Compounds) ID | KMG74-M:KMG74-M |
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EAFUS ID | 556 |
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Dr. Duke ID | BETA-CARYOPHYLLENE-ALCOHOL |
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BIGG ID | Not Available |
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KNApSAcK ID | C00021969 |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 472-97-9 |
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GoodScent ID | rw1014751 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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