Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:11:50 UTC |
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Update Date | 2022-03-07 02:56:18 UTC |
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HMDB ID | HMDB0039668 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Hexyl-1,3-dioxan-5-ol |
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Description | 2-Hexyl-1,3-dioxan-5-ol belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. Based on a literature review very few articles have been published on 2-Hexyl-1,3-dioxan-5-ol. |
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Structure | InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3 |
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Synonyms | Value | Source |
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2-Hexyl-cis-1,3-dioxan-5-ol | HMDB | 2-Hexyl-m-dioxan-5-ol | HMDB | 2-Hexyl-trans-1,3-dioxan-5-ol | HMDB | cis2-Hexyl-1,3-dioxan-5-ol | HMDB | Heptanal 1,3-glyceryl acetal | HMDB | trans-2-Hexyl-1,3-dioxan-5-ol | HMDB |
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Chemical Formula | C10H20O3 |
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Average Molecular Weight | 188.264 |
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Monoisotopic Molecular Weight | 188.141244506 |
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IUPAC Name | 2-hexyl-1,3-dioxan-5-ol |
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Traditional Name | 2-hexyl-1,3-dioxan-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CCCCCCC1OCC(O)CO1 |
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InChI Identifier | InChI=1S/C10H20O3/c1-2-3-4-5-6-10-12-7-9(11)8-13-10/h9-11H,2-8H2,1H3 |
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InChI Key | ZIWLHBBLQRQFSA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 1,3-dioxanes. These are organic compounds containing 1,3-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 3. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Dioxanes |
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Sub Class | 1,3-dioxanes |
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Direct Parent | 1,3-dioxanes |
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Alternative Parents | |
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Substituents | - Meta-dioxane
- Secondary alcohol
- Oxacycle
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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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 IndicesUnderivatizedDerivatized |
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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 - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-052f-9400000000-99744185784445c748c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00wi-9420000000-dbab79d9d71710e67b8e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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 - 2-Hexyl-1,3-dioxan-5-ol 10V, Positive-QTOF | splash10-000i-3900000000-9829360e9ff0469c2b7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Positive-QTOF | splash10-05g0-9600000000-1ebf6e02a9762238dfb1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Positive-QTOF | splash10-0006-9000000000-203a1e429a7f004a3ef5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Negative-QTOF | splash10-000i-1900000000-b6f88a417747ab0df068 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Negative-QTOF | splash10-0079-7900000000-382f4928f5a0be34e324 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Negative-QTOF | splash10-0006-9100000000-f382116a722a55576d50 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Positive-QTOF | splash10-000i-5900000000-5f3a147b6e09d6c85b3b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Positive-QTOF | splash10-0a4l-9100000000-c17b4f6e6729b598eda7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Positive-QTOF | splash10-052g-9000000000-68b34de55b3fafb8ef9a | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 10V, Negative-QTOF | splash10-000i-0900000000-521c571c9b9eb02468e5 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 20V, Negative-QTOF | splash10-000i-2900000000-f41725c75bbd5d5ada98 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Hexyl-1,3-dioxan-5-ol 40V, Negative-QTOF | splash10-0ab9-9400000000-e8c5e771fed72cc3e8e9 | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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