Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 03:08:28 UTC |
---|
Update Date | 2016-11-09 01:19:24 UTC |
---|
Accession Number | CHEM032101 |
---|
Identification |
---|
Common Name | (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne |
---|
Class | Small Molecule |
---|
Description | (3Z,5E,11E)-1,3,5,11-Tridecatetraene-7,9-diyne is found in fats and oils. (3Z,5E,11E)-1,3,5,11-Tridecatetraene-7,9-diyne is isolated from Carthamus tinctorius (safflower). |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(e,e,e)-1,3,5,11-Tridecatriene-7,9-diyne | HMDB | 1,3(e),5(e),11(e)-Tridecatetraen-7,9-diyne | HMDB | 1,3,5,11-Tridecatetraene-7,9-diyne | HMDB | 1,3,5,11-Tridecatetraene-7,9-diyne isomer # 2 | HMDB | 1,3,5,7-Tridecatetraene-7,9-diyne isomer # 1 | HMDB | 3,6-Bis[trichloromethyl]pyridazine | HMDB | 5-[P-chlorobenzylidenamino]-2,4-Dichlorobenzoic acid | HMDB |
|
---|
Chemical Formula | C13H12 |
---|
Average Molecular Mass | 168.234 g/mol |
---|
Monoisotopic Mass | 168.094 g/mol |
---|
CAS Registry Number | 17091-00-8 |
---|
IUPAC Name | (3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne |
---|
Traditional Name | (3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne |
---|
SMILES | C\C=C/C#CC#C\C=C/C=C/C=C |
---|
InChI Identifier | InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9- |
---|
InChI Key | ASVIELUINMCNMW-SZFGQAOXSA-N |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Hydrocarbons |
---|
Class | Unsaturated hydrocarbons |
---|
Sub Class | Enynes |
---|
Direct Parent | Enynes |
---|
Alternative Parents | |
---|
Substituents | - Enyne
- Unsaturated aliphatic hydrocarbon
- Olefin
- Acyclic olefin
- Acyclic acetylene
- Acetylene
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Biological Properties |
---|
Status | Detected and Not Quantified |
---|
Origin | Not Available |
---|
Cellular Locations | Not Available |
---|
Biofluid Locations | Not Available |
---|
Tissue Locations | Not Available |
---|
Pathways | Not Available |
---|
Applications | Not Available |
---|
Biological Roles | Not Available |
---|
Chemical Roles | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Appearance | Not Available |
---|
Experimental Properties | Property | Value |
---|
Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
|
---|
Predicted Properties | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gbc-5900000000-4ddec32acd7b949ce0b1 | 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-1900000000-ec95b1259274dc916898 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-5900000000-0532785e1499262fbd9a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0udi-9200000000-a314a28096aea3410c77 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-5281d390e6939c6071c9 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-a6a1402dac4248e7de9b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0uxr-8900000000-51c25fa7fe7cd935b6ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-05aecce78fb6c7de11ce | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-a4bf2ac6d945ee06954f | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01p9-7900000000-420cf65b5669f0dd5bed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-7900000000-d2c6080941ed8edd64e0 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ftu-9400000000-578888109222520363df | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0fb9-9200000000-fad45cf90ee34ad133c1 | Spectrum |
|
---|
Toxicity Profile |
---|
Route of Exposure | Not Available |
---|
Mechanism of Toxicity | Not Available |
---|
Metabolism | Not Available |
---|
Toxicity Values | Not Available |
---|
Lethal Dose | Not Available |
---|
Carcinogenicity (IARC Classification) | Not Available |
---|
Uses/Sources | Not Available |
---|
Minimum Risk Level | Not Available |
---|
Health Effects | Not Available |
---|
Symptoms | Not Available |
---|
Treatment | Not Available |
---|
Concentrations |
---|
| Not Available |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB0038754 |
---|
FooDB ID | FDB018168 |
---|
Phenol Explorer ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
BiGG ID | Not Available |
---|
BioCyc ID | Not Available |
---|
METLIN ID | Not Available |
---|
PDB ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
Chemspider ID | 30777290 |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 131752453 |
---|
Kegg Compound ID | Not Available |
---|
YMDB ID | Not Available |
---|
ECMDB ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
MSDS | Not Available |
---|
General References | |
---|