Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 22:52:13 UTC |
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Update Date | 2022-03-07 02:55:25 UTC |
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HMDB ID | HMDB0037617 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common 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. Petroleum distillates are also irritating to the skin. xi-2,3-Dimethylhexane is possibly neutral. 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. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. No indication of carcinogenicity to humans (not listed by IARC). xi-2,3-Dimethylhexane is a potentially toxic compound. |
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Structure | InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3 |
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Synonyms | Not Available |
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Chemical Formula | C8H18 |
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Average Molecular Weight | 114.2285 |
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Monoisotopic Molecular Weight | 114.140850576 |
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IUPAC Name | 2,3-dimethylhexane |
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Traditional Name | 2,3-dimethylhexane |
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CAS Registry Number | Not Available |
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SMILES | CCCC(C)C(C)C |
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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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Chemical Taxonomy |
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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 | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - xi-2,3-Dimethylhexane GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dl-9000000000-1f44ef283e1ea1265142 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-2,3-Dimethylhexane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-006x-9000000000-0f4a0fd6e69d491377c1 | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Positive-QTOF | splash10-014i-2900000000-0188ad6b7912b23f7bbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Positive-QTOF | splash10-014i-7900000000-0d93cfa48e184455eac2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Positive-QTOF | splash10-05fu-9000000000-ab24ee97250d11f6415c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Negative-QTOF | splash10-03di-0900000000-1eb378ff2b4520168d53 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Negative-QTOF | splash10-03di-0900000000-599151a1113226b20586 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Negative-QTOF | splash10-03ka-9200000000-c2fda1ede3b9fbe335ee | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Positive-QTOF | splash10-00di-9100000000-d16a29259a4e945db6b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Positive-QTOF | splash10-0596-9000000000-b668fa43564fde84e8a9 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Positive-QTOF | splash10-0abc-9000000000-704f5930e12a2ce14f21 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 10V, Negative-QTOF | splash10-03di-0900000000-e85376f8875d5d8518a4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 20V, Negative-QTOF | splash10-03di-0900000000-6d8d9358632e495a04cf | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-2,3-Dimethylhexane 40V, Negative-QTOF | splash10-03di-7900000000-764d683f04aa8a8a158a | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB016730 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 10963 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 11447 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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