Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2014-10-08 15:57:01 UTC |
---|
Update Date | 2022-03-07 03:17:49 UTC |
---|
HMDB ID | HMDB0061904 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | (E)-2-Octene |
---|
Description | (E)-2-Octene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds (E)-2-Octene is possibly neutral. Outside of the human body, (E)-2-Octene has been detected, but not quantified in, corns and mango. This could make (e)-2-octene a potential biomarker for the consumption of these foods. |
---|
Structure | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C8H16 |
---|
Average Molecular Weight | 112.2126 |
---|
Monoisotopic Molecular Weight | 112.125200512 |
---|
IUPAC Name | oct-2-ene |
---|
Traditional Name | 2-octene |
---|
CAS Registry Number | Not Available |
---|
SMILES | CCCCCC=CC |
---|
InChI Identifier | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3,5H,4,6-8H2,1-2H3 |
---|
InChI Key | ILPBINAXDRFYPL-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. |
---|
Kingdom | Organic compounds |
---|
Super Class | Hydrocarbons |
---|
Class | Unsaturated hydrocarbons |
---|
Sub Class | Unsaturated aliphatic hydrocarbons |
---|
Direct Parent | Unsaturated aliphatic hydrocarbons |
---|
Alternative Parents | |
---|
Substituents | - Unsaturated aliphatic hydrocarbon
- Olefin
- Alkene
- Acyclic olefin
- Aliphatic acyclic compound
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-Octene GC-MS (Non-derivatized) - 70eV, Positive | splash10-056u-9000000000-10dd3d0c85b08bc53d40 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (E)-2-Octene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 10V, Positive-QTOF | splash10-03di-0900000000-1e1bd2540e4bc3208ae8 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 20V, Positive-QTOF | splash10-03di-3900000000-3a2903f299afe84956f7 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 40V, Positive-QTOF | splash10-0006-9000000000-2612ea4af9ecf601dd15 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 10V, Negative-QTOF | splash10-03di-0900000000-28cb15d99b12140ddd3f | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 20V, Negative-QTOF | splash10-03di-0900000000-1f26e6fa41fd6e589e9a | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 40V, Negative-QTOF | splash10-03di-9400000000-f01aa403661e4fad46b5 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 10V, Negative-QTOF | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 20V, Negative-QTOF | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 40V, Negative-QTOF | splash10-0gb9-9000000000-1acec013fc6a9d7be722 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 10V, Positive-QTOF | splash10-0a4i-9100000000-d4aac1c5a22528b4711e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 20V, Positive-QTOF | splash10-0a4l-9000000000-50b30953b673a14f7a40 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (E)-2-Octene 40V, Positive-QTOF | splash10-0a4l-9000000000-d569c35779dce8702797 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
|
---|
Abnormal Concentrations |
---|
| Not Available |
---|
Associated Disorders and Diseases |
---|
Disease References | None |
---|
Associated OMIM IDs | None |
---|
External Links |
---|
DrugBank ID | Not Available |
---|
Phenol Explorer Compound ID | Not Available |
---|
FooDB ID | FDB005971 |
---|
KNApSAcK ID | Not Available |
---|
Chemspider ID | 7834 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 5364448 |
---|
PDB ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
MarkerDB ID | Not Available |
---|
Good Scents ID | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
Material Safety Data Sheet (MSDS) | Not Available |
---|
General References | - Srivastava PC, Callahan AP, Cunningham EB, Knapp FF Jr: Potential cerebral perfusion agents: synthesis and evaluation of a radioiodinated vinylalkylbarbituric acid analogue. J Med Chem. 1983 May;26(5):742-6. [PubMed:6842514 ]
- Qian H, Widenhoefer RA: Mechanism of the palladium-catalyzed intramolecular hydroalkylation of 7-octene-2,4-dione. J Am Chem Soc. 2003 Feb 26;125(8):2056-7. [PubMed:12590527 ]
- Takabe K, Mase N, Hashimoto H, Tsuchiya A, Ohbayashi T, Yoda H: Chemoenzymatic synthesis of (E)-3,7-dimethyl-2-octene-1,8-diol isolated from the hairpencils of male Danaus chrysippus (African Monarch). Bioorg Med Chem Lett. 2003 Jun 16;13(12):1967-9. [PubMed:12781175 ]
- Kranjc K, Polanc S, Kocevar M: Diels-Alder reactions of fused pyran-2-ones with maleimides: efficient syntheses of benz[e]isoindoles and related systems. Org Lett. 2003 Aug 7;5(16):2833-6. [PubMed:12889886 ]
- Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]
- Li YG, Chen HF, Tu MZ, Zhang PZ, Wang XY, Yuan JB, Yang WL: Identification, synthesis and quantification of process-related impurities in auraptene. J Pharm Biomed Anal. 2011 Sep 10;56(2):191-9. doi: 10.1016/j.jpba.2011.05.011. Epub 2011 May 19. [PubMed:21705169 ]
- Maurizio Francesco Velati, Andrea Busca, Cristina Manfrotto, Marco Nicolini, Claudio Gianluca Pozzoli, 'Process for the preparation of mivacurium chloride.' U.S. Patent US20070293534, issued December 20, 2007. [Link]
- Maurizio Francesco Velati, Andrea Busca, Cristina Manfrotto, Marco Nicolini, Claudio Gianluca Pozzoli, 'Process for the preparation of mivacurium chloride.' U.S. Patent US07872137, issued January 18, 2011. [Link]
|
---|