Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:37 UTC |
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Update date | 2019-11-26 03:13:41 UTC |
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Primary ID | FDB016730 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | xi-2,3-Dimethylhexane |
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Description | xi-2,3-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. xi-2,3-Dimethylhexane has been detected, but not quantified in, fruits. This could make XI-2,3-dimethylhexane a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-2,3-Dimethylhexane. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H18 |
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IUPAC name | 2,3-dimethylhexane |
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InChI Identifier | InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3 |
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InChI Key | JXPOLSKBTUYKJB-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(C)C(C)C |
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Average Molecular Weight | 114.2285 |
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Monoisotopic Molecular Weight | 114.140850576 |
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Classification |
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Description | Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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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 | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Health effect: |
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Disposition | Route of exposure: Biological location: Source: |
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Role | Biological role: |
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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 | C 84.12%; H 15.88% | DFC |
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Melting Point | Not Available | |
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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) | splash10-006x-9000000000-0f4a0fd6e69d491377c1 | 2014-09-20 | View Spectrum | Predicted GC-MS | xi-2,3-Dimethylhexane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00dl-9000000000-1f44ef283e1ea1265142 | Spectrum | Predicted GC-MS | xi-2,3-Dimethylhexane, 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 | splash10-014i-2900000000-0188ad6b7912b23f7bbf | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-7900000000-0d93cfa48e184455eac2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-05fu-9000000000-ab24ee97250d11f6415c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-1eb378ff2b4520168d53 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-599151a1113226b20586 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03ka-9200000000-c2fda1ede3b9fbe335ee | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00di-9100000000-d16a29259a4e945db6b8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0596-9000000000-b668fa43564fde84e8a9 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0abc-9000000000-704f5930e12a2ce14f21 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-e85376f8875d5d8518a4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-6d8d9358632e495a04cf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-7900000000-764d683f04aa8a8a158a | 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 | 10963 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 11447 |
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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 | HMDB37617 |
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CRC / DFC (Dictionary of Food Compounds) ID | CZV30-W:KST47-J |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | 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 | 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 | |
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