| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:22:50 UTC |
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| Update Date | 2016-11-09 01:18:05 UTC |
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| Accession Number | CHEM025410 |
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| Identification |
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| Common Name | Alloocimene I |
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| Class | Small Molecule |
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| Description | An ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| (4E,6E)-Allo-ocimene | ChEBI | | (4E,6E)-Allocimene | ChEBI | | (4E,6E)-Alloocimene | ChEBI | | (e,e)-2,6-Dimethyl-2,4,6-octatriene | ChEBI | | trans,trans-Allo-ocimene | ChEBI | | trans,trans-Alloocimene | ChEBI | | trans-Allo-ocimene | ChEBI | | trans-Alloocimene | ChEBI | | Alloocimene | MeSH | | Alloocimene, (e,Z)-isomer | MeSH | | Alloocimene, (Z,Z)-isomer | MeSH | | Alloocimene, (e,e)-isomer | MeSH | | Allo-ocimene | MeSH |
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| Chemical Formula | C10H16 |
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| Average Molecular Mass | 136.238 g/mol |
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| Monoisotopic Mass | 136.125 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | (4E,6E)-2,6-dimethylocta-2,4,6-triene |
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| Traditional Name | 2,6-dimethyl-octa-2,4,6-triene |
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| SMILES | [H]\C(C=C(C)C)=C(\[H])/C(/C)=C(\[H])C |
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| InChI Identifier | InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+ |
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| InChI Key | GQVMHMFBVWSSPF-SOYUKNQTSA-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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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-3900000000-568bf0e6523964538a2c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-9400000000-95598295eb99b04c65be | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0uxr-9000000000-590049ddc8eb5a35bf5f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-a4739c0d05c12a3bc3ab | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-78a25bb797b370a39f8f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9600000000-9928cbbb5fa1200f4f55 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05o1-9100000000-7bb8a88b84962d9d65d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-05ru-9000000000-fb5482adb5e596aed4b4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00or-9000000000-2a5769cf46fb35563629 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-56613e6393601de76023 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2900000000-d5d6098c6f939781852f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-7f87da1be5a85550a434 | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | HMDB0302253 |
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| FooDB ID | FDB003902 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00048310 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | 4520017 |
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| ChEBI ID | 141222 |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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