Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:53 UTC |
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Update date | 2020-02-24 19:10:58 UTC |
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Primary ID | FDB009958 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Octene |
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Description | 1-Octene, also known as 1-caprylene or alpha-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. 1-Octene is a gasoline tasting compound. 1-Octene is found, on average, in the highest concentration within milk (cow). 1-Octene has also been detected, but not quantified in, corns (Zea mays). This could make 1-octene a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 1-Octene. |
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CAS Number | 111-66-0 |
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Structure | |
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Synonyms | Synonym | Source |
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1-C8H16 | ChEBI | 1-Caprylene | ChEBI | alpha-Octene | ChEBI | alpha-Octylene | ChEBI | Caprylene | ChEBI | N-1-Octene | ChEBI | a-Octene | Generator | Α-octene | Generator | a-Octylene | Generator | Α-octylene | Generator | 1-Octylene | HMDB | Alkenes, C7-9, C8-rich | HMDB | alpha Olefins (petroleum), (C8-C9) cut | HMDB | C8-9 alpha-Alkenes | HMDB | Neodene 8 | HMDB | Oct-1-ene | HMDB | Octene (petroleum) | HMDB | OCTENE-1 | HMDB | Octylene | HMDB | 1-Octene | ChEBI | α-octene | biospider | α-octylene | biospider | Alkenes, C8-9 alpha- | biospider | alpha olefins (petroleum), (C8-C9) cut | biospider | Alpha-octene | biospider | Alpha-octylene | biospider | n-1-Octene | biospider | α-octene | Generator | α-octylene | Generator |
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Predicted Properties | |
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Chemical Formula | C8H16 |
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IUPAC name | oct-1-ene |
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InChI Identifier | InChI=1S/C8H16/c1-3-5-7-8-6-4-2/h3H,1,4-8H2,2H3 |
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InChI Key | KWKAKUADMBZCLK-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCC=C |
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Average Molecular Weight | 112.2126 |
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Monoisotopic Molecular Weight | 112.125200512 |
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Classification |
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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. |
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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 | Unsaturated aliphatic hydrocarbons |
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Direct Parent | Unsaturated aliphatic hydrocarbons |
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Alternative Parents | |
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Substituents | - Unsaturated aliphatic hydrocarbon
- Olefin
- Alkene
- Acyclic olefin
- 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 | Biological location: Source: |
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Physico-Chemical Properties |
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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 | Not Available | |
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Melting Point | -101.7 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 0.0041 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 4.57 | HANSCH,C ET AL. (1995) |
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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 | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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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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GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-9c549655d7559b3ec197 | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-0d12e31b62f696bdc7ed | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-6cb6889208c6913b8488 | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-0c00-9200000000-aaad45069e2199eb6947 | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-9c549655d7559b3ec197 | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-0d12e31b62f696bdc7ed | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-6cb6889208c6913b8488 | Spectrum | GC-MS | 1-Octene, non-derivatized, GC-MS Spectrum | splash10-0c00-9200000000-aaad45069e2199eb6947 | Spectrum | Predicted GC-MS | 1-Octene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-002f-9000000000-7544d6eebadc419351ae | Spectrum | Predicted GC-MS | 1-Octene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1-Octene, 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 | splash10-03di-1900000000-0eb230ebf10cb2595ac0 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-7900000000-c2075a6f5b17ab273f9b | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-8da8443eabbf50f68140 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-df948f7a26d67bf2b3ed | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-e7cdc2777fa6109edfb1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-9300000000-1321f6bb3fc6c4e0e688 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-11928ed622f3341a1add | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0gb9-9000000000-fe9561358d52ebac147b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9100000000-6f7a19fa3f06790721a6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4l-9000000000-36005b3acef8840900da | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-a9ede34179393fd454f2 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7833 |
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ChEMBL ID | CHEMBL1376677 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8125 |
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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 | HMDB32449 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 2763 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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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 | Not Available |
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GoodScent ID | rw1155991 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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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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gasoline |
- 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 | show |
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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 | |
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