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 | 2020-02-24 19:10:14 UTC |
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Primary ID | FDB000768 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Pentane |
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Description | Present in hop oil
Pentane is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane.; Pentane is one of the primary blowing agents used in the production of polystyrene foam. Pentane is found in kohlrabi, soy bean, and alcoholic beverages. |
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CAS Number | 109-66-0 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C5H12 |
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IUPAC name | pentane |
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InChI Identifier | InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3 |
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InChI Key | OFBQJSOFQDEBGM-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCC |
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Average Molecular Weight | 72.1488 |
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Monoisotopic Molecular Weight | 72.093900384 |
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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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Physiological effect | Health effect: |
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Disposition | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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Role | Industrial application: Environmental role: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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) | splash10-0006-9000000000-3d049919e62aaa7d7da8 | 2014-09-20 | View Spectrum | GC-MS | Pentane, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-0165dd3056ca8d4d0cb5 | Spectrum | GC-MS | Pentane, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9f4d0bc46cbebba40720 | Spectrum | GC-MS | Pentane, non-derivatized, GC-MS Spectrum | splash10-05fr-9000000000-cb388ccd32b4dda52ab6 | Spectrum | GC-MS | Pentane, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-0165dd3056ca8d4d0cb5 | Spectrum | GC-MS | Pentane, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9f4d0bc46cbebba40720 | Spectrum | GC-MS | Pentane, non-derivatized, GC-MS Spectrum | splash10-05fr-9000000000-cb388ccd32b4dda52ab6 | Spectrum | Predicted GC-MS | Pentane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0096-9000000000-6e6ed27bdbe4c5c6a23d | Spectrum | Predicted GC-MS | Pentane, 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 | splash10-00di-9000000000-b501e0856cab89e4e3ab | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-d9b92b37a042ac5c5479 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0596-9000000000-ce740c984d3d4904ba6d | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-b2b45009e87bcf6fc9b0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-3029bc7f4a7e9ac563e0 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-dad710f25814b449a52c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-6e73363b636fec5933cb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01b9-9000000000-88ae36fb47fad76dda72 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00di-9000000000-d35ade13f5e64e28a27e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9000000000-fbeae64eda05aa02d035 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00di-9000000000-257ce7ee5d4d98efdb17 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9000000000-2488085872f716562747 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum |
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External Links |
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ChemSpider ID | 7712 |
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ChEMBL ID | CHEMBL16102 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 8003 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 37830 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | DB03119 |
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HMDB ID | HMDB29603 |
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CRC / DFC (Dictionary of Food Compounds) ID | BGX29-Y:BGX29-Y |
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EAFUS ID | Not Available |
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Dr. Duke ID | PENTANE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | LNK |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 109-66-0 |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Pentane |
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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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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 | |
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Files |
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MSDS | show |
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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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