Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:42 UTC |
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Update date | 2020-09-17 15:31:00 UTC |
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Primary ID | FDB000757 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Nonane |
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Description | Nonane, also known as n-Nonane or CH3-[CH2]7-CH3, is a straight-chain alkane with 9 carbon atoms. It belongs to the class of organic compounds known as alkanes. They are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Nonane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water and relatively neutral. It has a gasoline odor ( http://www.thegoodscentscompany.com/data/rw1269671.html#toorgano). Nonane can be found in higher concentrations in limes and common oregano. Nonane has also been detected in celeriac, sweet bay, sweet cherries, gingers, and garden tomato (http://www.thegoodscentscompany.com/data/rw1269671.html#tooccur). |
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CAS Number | 111-84-2 |
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Structure | |
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Synonyms | Synonym | Source |
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CH3-[CH2]7-CH3 | ChEBI | N-Nonane | ChEBI | Nonan | ChEBI | Nonane | MeSH | N-nonane | biospider |
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Predicted Properties | |
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Chemical Formula | C9H20 |
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IUPAC name | nonane |
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InChI Identifier | InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3 |
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InChI Key | BKIMMITUMNQMOS-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCC |
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Average Molecular Weight | 128.2551 |
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Monoisotopic Molecular Weight | 128.15650064 |
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Classification |
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Description | Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Alkanes |
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Alternative Parents | Not Available |
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Substituents | - Acyclic alkane
- Alkane
- 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 | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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 | C 84.28%; H 15.72% | DFC |
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Melting Point | Fp -51° | DFC |
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Boiling Point | Bp 150.8° | DFC |
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Experimental Water Solubility | 0.00022 mg/mL at 25 oC | RIDDICK,JA et al. (1986) |
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Experimental logP | 5.65 | DAYLIGHT (2003) |
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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 | d204 0.72 | DFC |
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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 | Nonane, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f | Spectrum | GC-MS | Nonane, non-derivatized, GC-MS Spectrum | splash10-00b9-9700000000-e43e188346f432cf0817 | Spectrum | GC-MS | Nonane, non-derivatized, GC-MS Spectrum | splash10-052f-9000000000-bbdcc7cfbce99dcd0a5f | Spectrum | GC-MS | Nonane, non-derivatized, GC-MS Spectrum | splash10-00b9-9700000000-e43e188346f432cf0817 | Spectrum | Predicted GC-MS | Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-004l-9100000000-252323871317ce5ef2b3 | Spectrum | Predicted GC-MS | Nonane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Nonane, 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 | splash10-004i-0900000000-05a9d87200f05bfc9762 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-4900000000-0120dd7fb66a215c0210 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-b73c2c256d900db0d799 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-00972827329a0dd069af | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-ac23daee158bb9a8b7cb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9600000000-ae8c54e301bcf1dfae65 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0900000000-6b083c6323db2a4f8a41 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-0900000000-9cad06910c54ac7b2d43 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00or-9600000000-feb2331c3a09ed2bd1dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05i9-9100000000-e7c9b06f5c3cde9416f3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0abc-9000000000-f115692f1bf751492071 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9000000000-5908058ec345817f76bb | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 7849 |
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ChEMBL ID | CHEMBL335900 |
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KEGG Compound ID | C02445 |
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Pubchem Compound ID | 8141 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 32892 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB29595 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGV36-O:BGV36-O |
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EAFUS ID | Not Available |
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Dr. Duke ID | N-NONANE|NONANE |
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BIGG ID | Not Available |
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KNApSAcK ID | C00034882 |
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HET ID | DD9 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 111-84-2 |
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GoodScent ID | rw1269671 |
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SuperScent ID | Not Available |
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Wikipedia ID | Nonane |
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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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alkane |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
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- 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 | Not Available |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004). — Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.
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