| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:10 UTC |
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| Update date | 2020-09-17 15:32:06 UTC |
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| Primary ID | FDB006490 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | Pentatriacontane |
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| Description | Pentatriacontane is a long-chain hydrocarbon containing 35 carbons. It 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. Thus, pentatriacontane is considered to be a hydrocarbon lipid molecule. Pentatriacontane is a very hydrophobic molecule, totally insoluble in water, and completely neutral. Pentatriacontane exists as a waxy solid. It is a naturally occurring compound that is found in parsley, several plant essential oils and in Candelilla wax. Candelilla wax is a wax derived from the leaves of the small Candelilla shrub native to northern Mexico and the southwestern United States. The Candelilla shrub is a member of the Euphorbia plant genus, from the family Euphorbiaceae. Candelilla wax is used as a food additive and a glazing agent. It also used in cosmetic industry, as a component of lip balms and lotion bars. One of its major uses is as a binder for chewing gums. Candelilla wax can be used as a substitute for carnauba wax and beeswax. It is also used for making varnish. |
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| CAS Number | Not Available |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| N-pentatriacontane | biospider | | Pentatriacontane (8ci)(9ci) | biospider |
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| Predicted Properties | |
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| Chemical Formula | C35H72 |
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| IUPAC name | pentatriacontane |
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| InChI Identifier | InChI=1S/C35H72/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3 |
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| InChI Key | VHQQPFLOGSTQPC-UHFFFAOYSA-N |
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| Isomeric SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
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| Average Molecular Weight | 492.9462 |
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| Monoisotopic Molecular Weight | 492.563402304 |
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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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| Ontology | No ontology term |
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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 | 75 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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| GC-MS | Pentatriacontane, non-derivatized, GC-MS Spectrum | splash10-00dr-9400000000-3dfab2180ac131aed94b | 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 | splash10-0006-0000900000-b557776518182aee80cb | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-4555900000-f1aba02c219b5ee52f5b | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-054o-7799500000-6dd866e0c2bd19dee893 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-01a17441a07433aaa531 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-e4881c255a36de4f97f7 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-002f-3666900000-ff1e027ba0a5623f4536 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-2000900000-941241a5b534bff35269 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-052f-9000500000-b5ba84c1c1d8c271b66d | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-d20a894d6e58c506c441 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-ab2d5c8a477f70bca162 | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-bdf3d9923ab4011010ae | Spectrum | | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-1101900000-7806d5c3e973f6bc3244 | Spectrum |
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| NMR | Not Available |
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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 | 12413 |
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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 | PENTATRIACONTANE |
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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 | Not Available |
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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 | |
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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 | Not Available |
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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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