Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:42:01 UTC |
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Update Date | 2022-03-07 02:52:54 UTC |
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HMDB ID | HMDB0031270 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Nonene |
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Description | 1-Nonene, also known as alpha-nonene or N-non-1-ene, 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. Thus, 1-nonene is considered to be a hydrocarbon. 1-Nonene has been detected, but not quantified in, fruits. This could make 1-nonene a potential biomarker for the consumption of these foods. 1-Nonene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Nonene. |
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Structure | InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 |
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Synonyms | Value | Source |
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alpha-Nonene | ChEBI | N-Non-1-ene | ChEBI | Nonene | ChEBI | Nonene-(1) | ChEBI | Nonylene | ChEBI | Propylene trimer | ChEBI | a-Nonene | Generator | Α-nonene | Generator | Ichthyotherol | HMDB | Non-1-ene | HMDB |
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Chemical Formula | C9H18 |
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Average Molecular Weight | 126.2392 |
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Monoisotopic Molecular Weight | 126.140850576 |
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IUPAC Name | non-1-ene |
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Traditional Name | nonene |
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CAS Registry Number | 124-11-8 |
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SMILES | CCCCCCCC=C |
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InChI Identifier | InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3 |
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InChI Key | JRZJOMJEPLMPRA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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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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Not Available | Not Available |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | -88 °C | Not Available | Boiling Point | 146.00 to 148.00 °C. @ 760.00 mm Hg | The Good Scents Company Information System | Water Solubility | 0.0011 mg/mL at 25 °C | Not Available | LogP | 5.15 | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 1-Nonene CI-B (Non-derivatized) | splash10-0avr-9100000000-fb26f86cbef6e79675bb | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 1-Nonene CI-B (Non-derivatized) | splash10-0avr-9100000000-fb26f86cbef6e79675bb | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, Positive | splash10-056u-9000000000-bf1e81f19fae94cfa165 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Nonene 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Positive-QTOF | splash10-004i-0900000000-3ef540ec3affc6084575 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Positive-QTOF | splash10-004i-5900000000-7b2bb80241b23eb39499 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Positive-QTOF | splash10-052f-9000000000-e6fc85ba3e1eea7c8698 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Negative-QTOF | splash10-004i-0900000000-420e3a30b31e16b59bab | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Negative-QTOF | splash10-004i-0900000000-88f45a8651a97cf7c55f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Negative-QTOF | splash10-056r-9500000000-eb6dda58d2c5928e39d4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Positive-QTOF | splash10-0a4i-9000000000-7c243a2685a4ed656d5c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Positive-QTOF | splash10-0a4l-9000000000-ef33a237da80e0aa55b3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Positive-QTOF | splash10-052f-9000000000-03834926e989c0105b93 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Negative-QTOF | splash10-004i-0900000000-65aa662f717a13bffce5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Negative-QTOF | splash10-004i-0900000000-65aa662f717a13bffce5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Negative-QTOF | splash10-0gb9-9100000000-2d5eaa5931826dc9b520 | 2021-09-23 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB003313 |
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KNApSAcK ID | C00055597 |
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Chemspider ID | 29025 |
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KEGG Compound ID | C08452 |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Nonene |
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METLIN ID | Not Available |
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PubChem Compound | 31285 |
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PDB ID | Not Available |
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ChEBI ID | 77443 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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