| Record Information |
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| Version | 1.0 |
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| Created at | 2020-03-18 23:28:25 UTC |
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| Updated at | 2020-12-07 19:07:15 UTC |
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| CannabisDB ID | CDB000198 |
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| Secondary Accession Numbers | Not Available |
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| Cannabis Compound Identification |
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| Common Name | (E)-beta-Ocimene |
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| Description | (E)-Ocimene or trans-Ocimene, also known as beta-Ocimene, belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-eritritol-phosphate (MEP) pathway in plastids (PMID: 7640522 ). (E)-Ocimene is also considered to be an isoprenoid lipid molecule. (E)-Ocimene exists in two stereoisomeric forms, cis and trans, with respect to the central double bond. (E)-Ocimene exists as a clear, transparent liquid. It is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It has a citrus, green woody aroma along with wth a green floral or woody taste. (E)-Ocimene is an approved food additive and is used in perfumery products. (E)-Ocimene occurs naturally in a number of plants and fruits, including basil, coriander, black currants mandarin oranges, kumquats, mangos, mint and oregano. It is also a constituent of the pheromones of several insects including Anastrepha suspensa, Euploea tulliolus koxinga, and Labidus species (CCD). (E)-Ocimene is one of several monoterpenes that are found in cannabis plants (PMID: 6991645 ). |
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| Structure | |
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| Synonyms | | Value | Source |
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| (e)-3,7-Dimethylocta-1,3,6-triene | ChEBI | | 3,7-Dimethyl-1,3E,6-octatriene | ChEBI | | trans-3,7-Dimethylocta-1,3,6-triene | ChEBI | | trans-beta-Ocimene | ChEBI | | beta-Ocimene | Kegg | | trans-b-Ocimene | Generator | | trans-Β-ocimene | Generator | | b-Ocimene | Generator | | Β-ocimene | Generator | | (3E)-3,7-Dimethyl-1,3,6-octatriene | HMDB | | (3E)-3,7-Dimethylocta-1,3,6-triene | HMDB | | (e)-3,7-Dimethyloctatriene | HMDB | | (e)-beta -Ocimene | HMDB | | (E)-beta-Ocimene | HMDB | | (E)-Ocimene | HMDB | | 3,7-Dimethyl-(e)-1,3,6-octatriene | HMDB | | 3,7-Dimethyl-(e)-octatriene | HMDB | | beta -(e)-Ocimene | HMDB | | beta -trans-Ocimene | HMDB | | beta-trans-Ocimene | HMDB | | e-3,7-Dimethyl-1,3,6-octatriene | HMDB | | e-beta-Ocimene | HMDB | | trans-3,7-Dimethyl-1,3,6-octatriene | HMDB | | trans-beta -Ocimene | HMDB | | trans-Ocimene | HMDB | | (e)-b-Ocimene | Generator | | (E)-β-Ocimene | Generator | | (3E)-Ocimene | PhytoBank | | (E)-3,7-Dimethyl-1,3,6-octatriene | PhytoBank | | beta-(E)-Ocimene | PhytoBank | | β-(E)-Ocimene | PhytoBank | | β-trans-Ocimene | PhytoBank | | 3,7-Dimethyl-1,3,6-octatriene | PhytoBank |
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| Chemical Formula | C10H16 |
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| Average Molecular Weight | 136.23 |
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| Monoisotopic Molecular Weight | 136.1252 |
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| IUPAC Name | (3E)-3,7-dimethylocta-1,3,6-triene |
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| Traditional Name | β-ocimene |
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| CAS Registry Number | 27400-72-2 |
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| SMILES | CC(C)=CC\C=C(/C)C=C |
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| InChI Identifier | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7-8H,1,6H2,2-4H3/b10-8+ |
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| InChI Key | IHPKGUQCSIINRJ-CSKARUKUSA-N |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
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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 | Monoterpenoids |
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| Direct Parent | Acyclic monoterpenoids |
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| Alternative Parents | |
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| Substituents | - Acyclic monoterpenoid
- Branched unsaturated hydrocarbon
- Alkatriene
- Unsaturated aliphatic hydrocarbon
- Unsaturated hydrocarbon
- Olefin
- Acyclic olefin
- Hydrocarbon
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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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| Role | Indirect biological role: Industrial application: Biological role: |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | logP | Not Available | Not Available |
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| Predicted Properties | [] |
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| EI-MS/GC-MS | | Type | Description | Splash Key | View |
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| EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9100000000-c9534182c6423a8162dc | 2015-03-01 | View Spectrum | | GC-MS | (E)-beta-Ocimene, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-3e1ffc9c9e0b47e1d6dd | Spectrum | | Predicted GC-MS | (E)-beta-Ocimene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9200000000-ee73cf7342b73141f4b2 | Spectrum | | Predicted GC-MS | (E)-beta-Ocimene, 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 | splash10-000i-4900000000-2eaaf884de00c6502b64 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f80-9400000000-4cc164b437465a5878ea | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9000000000-7a6775225dd2fcad42fc | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-0149d94bf066009726a1 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-6c29dab24724f8b32ece | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-9600000000-6b5f470455096efc86c3 | 2016-08-03 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-1900000000-83e72aa15e384587ebd8 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-63f5dc5fee3a530dc16f | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-cc6cf03fdb8fe15d9ed0 | 2021-09-23 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-3629c08e44aaa74c273c | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-9000000000-6dbcb07de1e825e783ab | 2021-09-24 | View Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fvi-9000000000-a9f21d2f141933dc84a1 | 2021-09-24 | View Spectrum |
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