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 | FDB004728 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | N-Heneicosane |
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Description | Heneicosane, is a straight chain saturated hydrocarbon with 21 carbons that is a member of the class of compounds known as alkanes. Alkanes are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, heneicosane is considered to be a hydrocarbon lipid molecule. Henicosane is a neutral, hydrophobic molecule that is insoluble in water. It exists as a clear, waxy solid. Heneicosane is a naturally occurring, waxy tasting compound that can be found in a number of food items such as orange bell pepper, yellow bell pepper, lemon balm, and pepper (c. annuum). Heneicosane is used as a pheromone by queen or king termites. It also attracts mosquitoes in the genus Aedes and can be used in mosquito baits (PMID: 24060842). |
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CAS Number | 629-94-7 |
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Structure | |
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Synonyms | Synonym | Source |
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CH3-[CH2]19-CH3 | ChEBI | N-Heneicosane | ChEBI | Heneicosane | ChEBI | Henicosane | biospider | N-henicosane | biospider |
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Predicted Properties | |
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Chemical Formula | C21H44 |
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IUPAC name | henicosane |
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InChI Identifier | InChI=1S/C21H44/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2/h3-21H2,1-2H3 |
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InChI Key | FNAZRRHPUDJQCJ-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCCCCCCCCCCCC |
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Average Molecular Weight | 296.5741 |
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Monoisotopic Molecular Weight | 296.344301408 |
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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 |
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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 | 40.5 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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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-9100000000-3e6355dfa6070f094f0c | 2015-03-01 | View Spectrum | GC-MS | N-Heneicosane, non-derivatized, GC-MS Spectrum | splash10-00dr-9200000000-2dd012b1c9f68451dee4 | Spectrum | GC-MS | N-Heneicosane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9000000000-e59f7d9328ef554ce284 | Spectrum | GC-MS | N-Heneicosane, non-derivatized, GC-MS Spectrum | splash10-0a4l-9100000000-2bc507df938a82e990b1 | Spectrum | GC-MS | N-Heneicosane, non-derivatized, GC-MS Spectrum | splash10-0002-1290000000-b4e97f1d11340cd3d235 | Spectrum | Predicted GC-MS | N-Heneicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-01oy-7940000000-cd1476e8593aee6b136e | Spectrum | Predicted GC-MS | N-Heneicosane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | N-Heneicosane, 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 | splash10-0002-0090000000-20296a7137ca1b281e95 | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-3490000000-5234ed80f1cff8786d2a | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9550000000-f0a08f3520804320f3ac | 2016-06-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-81c5362622d211d7aa86 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-99bb69c15db09959e7df | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002b-6690000000-3386a1085d6dcbfff9c6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-2090000000-a4bbb7da3437da5d756b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0592-9040000000-51434738299870ca1a83 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-2c74ba35d964f4254bb2 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0090000000-4f5b7d0ce45cf76fc3f9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0090000000-4f5b7d0ce45cf76fc3f9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-1190000000-ea859877fa7fc6f27bfa | 2021-09-24 | View Spectrum |
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NMR | Type | Description | | View |
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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-HENEICOSANE|HENEICOSANE |
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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 | 629-94-7 |
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GoodScent ID | rw1249211 |
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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 | Descriptor | ID | Definition | Reference |
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Pheromone | 26013 | A chemical signal that triggers biological responses, influencing behavior, reproduction, and social interactions. Therapeutically, pheromones have applications in anxiety and stress management, as well as mood regulation, with potential medical uses in treating disorders such as anxiety and depression. | CHEBI |
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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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