| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:33:21 UTC |
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| Update Date | 2016-11-09 01:18:08 UTC |
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| Accession Number | CHEM025701 |
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| Identification |
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| Common Name | 3E-Trideca-1,3-diene-5,7,9,11-tetrayne |
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| Class | Small Molecule |
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| Description | (Z)-1,3-Tridecadiene-5,7,9,11-tetrayne is found in fats and oils. (Z)-1,3-Tridecadiene-5,7,9,11-tetrayne is isolated from safflower (Carthamus tinctorius). |
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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 | Not Available |
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| Chemical Formula | C13H8 |
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| Average Molecular Mass | 164.203 g/mol |
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| Monoisotopic Mass | 164.063 g/mol |
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| CAS Registry Number | 124604-45-1 |
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| IUPAC Name | (3E)-trideca-1,3-dien-5,7,9,11-tetrayne |
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| Traditional Name | (3E)-trideca-1,3-dien-5,7,9,11-tetrayne |
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| SMILES | CC#CC#CC#CC#C\C=C\C=C |
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| InChI Identifier | InChI=1S/C13H8/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H,1H2,2H3/b7-5+ |
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| InChI Key | PXQLZFYDZKYLPY-FNORWQNLSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. |
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| Kingdom | Organic compounds |
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| Super Class | Hydrocarbons |
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| Class | Unsaturated hydrocarbons |
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| Sub Class | Enynes |
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| Direct Parent | Enynes |
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| Alternative Parents | |
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| Substituents | - Enyne
- Unsaturated aliphatic hydrocarbon
- Olefin
- Acyclic olefin
- Acyclic acetylene
- Acetylene
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | Not Available |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-03di-5900000000-e92872e130d36848044e | Spectrum | | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-7cee7dff3d459f9a4824 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-4900000000-6e139bbfbb71e1729088 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufs-9200000000-a7cfadec9934278c17af | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-717095a5b4b680a95ef0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-883b794de173a66e2e97 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03dj-7900000000-6b54b61280055682e5d4 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-8900000000-fd1cb81caa55bf802329 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01p9-9200000000-8abac09a19dc5b1e2997 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dr-9300000000-66b1d4a384971cd6b8ad | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-99c70a792acb0208cfaf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-6b88bd206c7c63223c6d | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03ki-4900000000-c47d1c7c0d43abc964cb | 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 | HMDB0039109 |
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| FooDB ID | FDB004755 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | 4509556 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 5352699 |
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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 | |
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