Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:47 UTC |
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Update date | 2019-11-26 03:11:27 UTC |
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Primary ID | FDB015332 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Bulnesol |
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Description | Bulnesol belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on Bulnesol. |
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CAS Number | 22451-73-6 |
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Structure | |
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Synonyms | Synonym | Source |
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Bullnesol | HMDB | Guai-1(10)-en-11-ol | HMDB | Bulnesol | db_source |
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Predicted Properties | |
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Chemical Formula | C15H26O |
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IUPAC name | 2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propan-2-ol |
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InChI Identifier | InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3 |
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InChI Key | LGOFSGDSFQNIAT-UHFFFAOYSA-N |
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Isomeric SMILES | CC1CCC2=C(C)CCC(CC12)C(C)(C)O |
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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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Sesquiterpenoids |
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Direct Parent | Sesquiterpenoids |
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Alternative Parents | |
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Substituents | - Sesquiterpenoid
- Tertiary alcohol
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Process | Naturally occurring process: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 81.02%; H 11.78%; O 7.19% | DFC |
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Melting Point | Mp 69-70° | DFC |
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Boiling Point | Bp4 136-138° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | [a]D +3.8 (EtOH) | DFC |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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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GC-MS | Bulnesol, non-derivatized, GC-MS Spectrum | splash10-0a4l-9800000000-609888bba67ab368c547 | Spectrum | Predicted GC-MS | Bulnesol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a4u-3920000000-877389d960e734424a23 | Spectrum | Predicted GC-MS | Bulnesol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009i-5790000000-8d328feed128791aabd7 | Spectrum | Predicted GC-MS | Bulnesol, 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 | splash10-0ab9-0290000000-159f3f87b7cfc325d4a8 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ck9-1960000000-8a1f8a563853329a1032 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fes-6900000000-e900b13083beb5c686ab | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0090000000-7a5c979a1add0e1da18c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0229-0490000000-5387d9093698c917b366 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0c01-2920000000-725d60ad252f68c250d9 | 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 | splash10-014i-0090000000-6be97b080a28e25070a3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ab9-0290000000-ab44597e20e0543aae72 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac0-7930000000-6da54fe2d9b4d2da6bc2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-055f-9100000000-9e8f1dd24183032dea51 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 81969 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 90785 |
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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 | HMDB36445 |
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CRC / DFC (Dictionary of Food Compounds) ID | JPG47-Q:JZP32-T |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029865 |
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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 | 22451-73-6 |
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GoodScent ID | rw1012901 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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spice |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| spicy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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 | |
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