Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:35 UTC |
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Update date | 2019-11-26 03:11:06 UTC |
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Primary ID | FDB015006 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | S-beta-Bisabolene |
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Description | beta-Bisabolene, also known as β-bisabolen, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on beta-Bisabolene. |
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CAS Number | 495-61-4 |
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Structure | |
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Synonyms | Synonym | Source |
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beta-Bisabolen | ChEBI | b-Bisabolen | Generator | Β-bisabolen | Generator | b-Bisabolene | Generator | Β-bisabolene | Generator | 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene, 9ci | HMDB | b-Limene | HMDB | (-)-β-bisabolene | biospider | (S)-1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)cyclohexene | biospider | 1-Methyl-4-(5-methyl-1-methylene-4-hexenyl)-(S)-cyclohexene | biospider | L-β-bisabolene | biospider | S-2,7(14),10-Bisabolatriene | manual |
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Predicted Properties | |
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Chemical Formula | C15H24 |
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IUPAC name | 1-methyl-4-(6-methylhepta-1,5-dien-2-yl)cyclohex-1-ene |
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InChI Identifier | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3 |
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InChI Key | XZRVRYFILCSYSP-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)=CCCC(=C)C1CCC(C)=CC1 |
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Average Molecular Weight | 204.357 |
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Monoisotopic Molecular Weight | 204.187800773 |
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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 | - Bisabolane sesquiterpenoid
- Sesquiterpenoid
- Branched unsaturated hydrocarbon
- Cycloalkene
- Cyclic olefin
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Hydrocarbon
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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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 88.16%; H 11.84% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp10.5 129-130° | 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]20D -84.4 | 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 | beta-Bisabolene, non-derivatized, GC-MS Spectrum | splash10-00kf-9410000000-63ed3a2552a50f20d1fb | Spectrum | GC-MS | beta-Bisabolene, non-derivatized, GC-MS Spectrum | splash10-00kf-9410000000-63ed3a2552a50f20d1fb | Spectrum | Predicted GC-MS | beta-Bisabolene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00ku-8900000000-b5e8bef116c36f3c7a40 | Spectrum | Predicted GC-MS | beta-Bisabolene, 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 | splash10-0a4i-2590000000-fd68a2260bfbe24513a0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0awa-6920000000-b21a83e480545844422e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gb9-9500000000-c38fb04c487d0a0996f5 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-0c7a878f4ef655758964 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-264e21dc612310f89e88 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-4900000000-6e125b11a010c1f0a78b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a5a-9210000000-cbb92e1430f15670a7bb | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014m-9200000000-9242f7b642518643aa20 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05mo-9100000000-8a07ab30eec7b0f5a1e5 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-7ccf03fa1149a1e9f55f | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0190000000-4150f1129715474ed668 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-4910000000-8cb80a1548e47012d022 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 357775 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C16775 |
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Pubchem Compound ID | 403919 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 49263 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB35992 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVX46-M:JXW61-W |
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EAFUS ID | Not Available |
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Dr. Duke ID | BETA-BISABOLENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00007242 |
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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 | 495-61-4 |
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GoodScent ID | rw1054141 |
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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 | Descriptor | ID | Definition | Reference |
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abortifacient | 50691 | A chemical substance that interrupts pregnancy after implantation. | DUKE | anti rhinoviral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | anti ulcer | 49201 | One of various classes of drugs with different action mechanisms used to treat or ameliorate peptic ulcer or irritation of the gastrointestinal tract. | DUKE | anti viral | 22587 | A substance that destroys or inhibits replication of viruses. | DUKE | perfumery | 48318 | A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell. | DUKE | stomachic | | | DUKE |
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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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balsamic |
- 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
- 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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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