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 17:37:42 UTC |
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Update Date | 2023-02-21 17:19:38 UTC |
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HMDB ID | HMDB0030570 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Sylvopinol |
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Description | Sylvopinol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on Sylvopinol. |
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Structure | InChI=1S/C8H10O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4,9-10H,5H2,1H3 |
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Synonyms | Value | Source |
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3-Hydroxy-5-methoxybenzyl alcohol | HMDB |
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Chemical Formula | C8H10O3 |
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Average Molecular Weight | 154.1632 |
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Monoisotopic Molecular Weight | 154.062994186 |
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IUPAC Name | 3-(hydroxymethyl)-5-methoxyphenol |
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Traditional Name | 3-(hydroxymethyl)-5-methoxyphenol |
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CAS Registry Number | 30891-29-3 |
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SMILES | COC1=CC(CO)=CC(O)=C1 |
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InChI Identifier | InChI=1S/C8H10O3/c1-11-8-3-6(5-9)2-7(10)4-8/h2-4,9-10H,5H2,1H3 |
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InChI Key | OANKJSUXMPAWAT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | Methoxyphenols |
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Direct Parent | Methoxyphenols |
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Alternative Parents | |
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Substituents | - Methoxyphenol
- Phenoxy compound
- Anisole
- Methoxybenzene
- Benzyl alcohol
- Phenol ether
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- Primary alcohol
- Aromatic alcohol
- Alcohol
- Hydrocarbon derivative
- Organic oxygen compound
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | Not Available |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 85 - 86 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 236700 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Sylvopinol,1TMS,isomer #1 | COC1=CC(O)=CC(CO[Si](C)(C)C)=C1 | 1662.1 | Semi standard non polar | 33892256 | Sylvopinol,1TMS,isomer #2 | COC1=CC(CO)=CC(O[Si](C)(C)C)=C1 | 1576.2 | Semi standard non polar | 33892256 | Sylvopinol,2TMS,isomer #1 | COC1=CC(CO[Si](C)(C)C)=CC(O[Si](C)(C)C)=C1 | 1651.5 | Semi standard non polar | 33892256 | Sylvopinol,1TBDMS,isomer #1 | COC1=CC(O)=CC(CO[Si](C)(C)C(C)(C)C)=C1 | 1877.3 | Semi standard non polar | 33892256 | Sylvopinol,1TBDMS,isomer #2 | COC1=CC(CO)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 1818.9 | Semi standard non polar | 33892256 | Sylvopinol,2TBDMS,isomer #1 | COC1=CC(CO[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)=C1 | 2090.1 | Semi standard non polar | 33892256 |
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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 - Sylvopinol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00dr-1900000000-29dc1e52a0cb3c36b744 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sylvopinol GC-MS (2 TMS) - 70eV, Positive | splash10-00e9-6290000000-9e817dc9eb151b226d1e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Sylvopinol 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 - Sylvopinol 10V, Positive-QTOF | splash10-0a4i-0900000000-af393700d1c4db758210 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Positive-QTOF | splash10-0a4i-0900000000-f4cbab15287141736e7d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Positive-QTOF | splash10-0ac0-9700000000-0cda9c66fccc6c390122 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 10V, Negative-QTOF | splash10-0udi-0900000000-fd1255f8562ae8f8b44e | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Negative-QTOF | splash10-0uk9-1900000000-bbb26fa26144e0772aa0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Negative-QTOF | splash10-05tv-9500000000-1b977f4d0b4e1eef63d0 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 10V, Negative-QTOF | splash10-0udi-0900000000-55caab0c9e31716e1c83 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Negative-QTOF | splash10-0uki-1900000000-3b07f30af80bab77a3f6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Negative-QTOF | splash10-052f-9300000000-f640d5bb4974712c91b5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 10V, Positive-QTOF | splash10-0a4r-0900000000-d57d7315dcea3dc73a03 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 20V, Positive-QTOF | splash10-052r-2900000000-2d5958290302c0b2929b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Sylvopinol 40V, Positive-QTOF | splash10-053s-9300000000-d61afcf919b85dcee3f6 | 2021-09-24 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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