Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-03-20 21:18:32 UTC |
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Update Date | 2019-07-23 07:13:15 UTC |
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HMDB ID | HMDB0059945 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-(4-Methylphenyl)-1,3-dioxan-5-ol |
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Description | 2-(4-Methylphenyl)-1,3-dioxan-5-ol belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 2-(4-Methylphenyl)-1,3-dioxan-5-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a benzene ring which bears a methane group. |
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Structure | CC1=CC=C(C=C1)C1OCC(O)CO1 InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H14O3 |
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Average Molecular Weight | 194.2271 |
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Monoisotopic Molecular Weight | 194.094294314 |
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IUPAC Name | 2-(4-methylphenyl)-1,3-dioxan-5-ol |
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Traditional Name | 2-(4-methylphenyl)-1,3-dioxan-5-ol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC=C(C=C1)C1OCC(O)CO1 |
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InChI Identifier | InChI=1S/C11H14O3/c1-8-2-4-9(5-3-8)11-13-6-10(12)7-14-11/h2-5,10-12H,6-7H2,1H3 |
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InChI Key | IIDQVIGMKXQUDM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Toluenes |
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Direct Parent | Toluenes |
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Alternative Parents | |
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Substituents | - Toluene
- Meta-dioxane
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic 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 | Not Available |
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Process | Not Available |
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Role | Not Available |
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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-(4-Methylphenyl)-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0l4l-3900000000-87d27d3d6470ef7dbde0 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol GC-MS (1 TMS) - 70eV, Positive | splash10-0uk9-7910000000-b1744e41e6a142ee9cef | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-(4-Methylphenyl)-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-(4-Methylphenyl)-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-(4-Methylphenyl)-1,3-dioxan-5-ol 10V, Positive-QTOF | splash10-0002-2900000000-48fc36cd05aed50f829d | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 20V, Positive-QTOF | splash10-0a4i-9600000000-99a2c4bf5d502c89ceac | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 40V, Positive-QTOF | splash10-052f-9400000000-da3b16a760dd83784487 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 10V, Negative-QTOF | splash10-0006-0900000000-ea4c85e5a486e05bba75 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 20V, Negative-QTOF | splash10-00xu-8900000000-fcc768011bc7a2fe7528 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-(4-Methylphenyl)-1,3-dioxan-5-ol 40V, Negative-QTOF | splash10-0006-9100000000-399fcbaee04db7a8605b | 2017-10-06 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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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, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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 | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum |
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