Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:58 UTC |
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Update date | 2020-09-17 15:31:24 UTC |
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Primary ID | FDB001465 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | trans-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). |
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CAS Number | 3779-61-1 |
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Structure | |
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Synonyms | Synonym | 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 | (E)-3,7-Dimethylocta-1,3,6-triene | biospider | (e)-Ocimene | HMDB | (e)-β-ocimene | Generator | β-(E)-Ocimene | biospider | β-trans-Ocimene | biospider | 3,7-Dimethyl-1,3e,6-octatriene | ChEBI | E-3,7-Dimethyl-1,3,6-octatriene | biospider | E-beta-Ocimene | biospider | trans-β-ocimene | Generator |
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Predicted Properties | |
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Chemical Formula | C10H16 |
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IUPAC name | (3E)-3,7-dimethylocta-1,3,6-triene |
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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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Isomeric SMILES | CC(C)=CC\C=C(/C)C=C |
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Average Molecular Weight | 136.234 |
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Monoisotopic Molecular Weight | 136.125200512 |
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Classification |
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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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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 88.16%; H 11.84% | CCD |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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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 | Not Available | |
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Spectroscopic UV Data | [neutral]?max232 (?27600) ( EtOH) | CCD |
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Density | Not Available | |
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Refractive Index | n 20D 1.4893 | CCD |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9100000000-c9534182c6423a8162dc | 2015-03-01 | View Spectrum | GC-MS | trans-beta-Ocimene, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-3e1ffc9c9e0b47e1d6dd | Spectrum | Predicted GC-MS | trans-beta-Ocimene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-052f-9200000000-ee73cf7342b73141f4b2 | Spectrum | Predicted GC-MS | trans-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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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 4444881 |
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ChEMBL ID | CHEMBL2228374 |
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KEGG Compound ID | C09873 |
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Pubchem Compound ID | 5281553 |
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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 | HMDB30089 |
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CRC / DFC (Dictionary of Food Compounds) ID | JVH11-W:JVH12-X |
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EAFUS ID | Not Available |
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Dr. Duke ID | (E)-BETA-OCIMENE|TRANS-BETA-OCIMENE|TRANS-OCIMENE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00000862 |
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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 | 3779-61-1 |
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GoodScent ID | rw1423741 |
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SuperScent ID | Not Available |
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Wikipedia ID | Ocimene |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | |
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Old DFC IDS | JVH12-X:JVH12-X |
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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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sweet |
- 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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- 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
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- 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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