Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:22 UTC |
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Update date | 2020-09-17 15:31:05 UTC |
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Primary ID | FDB004727 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N-Eicosane |
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Description | Eicosane, also called icosane, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CH3-[CH2]18-CH3, and consist entirely of hydrogen atoms and saturated carbon atoms. Eeicosane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water, and relatively neutral. Eicosane has an alkane, and a colorless and waxy taste. It is found in highest concentrations in lemon balms. Eicosane has also been detected in allspices, papaya, coconuts, lindens, and hyssops. This could make eicosane a potential biomarker for the consumption of these foods. Eicosane was associated with Parkinson's disease (PMID: 31041379). |
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CAS Number | 112-95-8 |
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Structure | |
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Synonyms | Synonym | Source |
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CH3-[CH2]18-CH3 | ChEBI | N-Eicosane | ChEBI | Octyldodecane | ChEBI | Icosane | HMDB | Eicosane | ChEBI | N-icosane | biospider |
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Predicted Properties | |
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Chemical Formula | C20H42 |
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IUPAC name | icosane |
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InChI Identifier | InChI=1S/C20H42/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2/h3-20H2,1-2H3 |
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InChI Key | CBFCDTFDPHXCNY-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCCCCCCCCCCC |
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Average Molecular Weight | 282.5475 |
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Monoisotopic Molecular Weight | 282.328651344 |
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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 | Biological location: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | Not Available | |
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Melting Point | 36.8 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 1.9e-06 mg/mL at 25 oC | MACKAY,D & SHIU,WY (1981) |
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Experimental logP | Not Available | |
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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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0abc-9100000000-b92ea993ede560d3e264 | 2015-03-01 | View Spectrum | GC-MS | N-Eicosane, non-derivatized, GC-MS Spectrum | splash10-00dr-9200000000-8803c91354a1f4960a85 | Spectrum | GC-MS | N-Eicosane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-e134070d5bd2cd5dee70 | Spectrum | GC-MS | N-Eicosane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-1fd25ca00429cf4bd43d | Spectrum | GC-MS | N-Eicosane, non-derivatized, GC-MS Spectrum | splash10-001i-0190000000-81b5d2ec93cf739de33d | Spectrum | GC-MS | N-Eicosane, non-derivatized, GC-MS Spectrum | splash10-00dr-9200000000-8803c91354a1f4960a85 | Spectrum | Predicted GC-MS | N-Eicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01oy-7930000000-a5a9b082673eeafa59fd | Spectrum | Predicted GC-MS | N-Eicosane, 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 | splash10-001i-0090000000-ef9266b4b096cf893a46 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-4590000000-6f101d621da0fe5e7357 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9330000000-f24eba03ec54f2f1d504 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-f01176d740a265b10e81 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-b6e5280c48745c65e549 | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lr-5980000000-7fff407e6bd02c2d99de | 2016-08-04 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-2090000000-1b47e5bd0719b7ceb2e1 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ac0-9040000000-54ad57abc7ff88430601 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-1ea9f51470b4a38df944 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0090000000-d080e436874ff278c4b8 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-0090000000-d080e436874ff278c4b8 | 2021-10-12 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-001i-1290000000-07da13bfd390e992a466 | 2021-10-12 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | N-EICOSANE|EICOSANE |
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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 | 112-95-8 |
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GoodScent ID | rw1242491 |
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SuperScent ID | Not Available |
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Wikipedia ID | Icosane |
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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
| waxy |
- 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).
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