Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 23:06:14 UTC |
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Update Date | 2021-09-26 22:54:55 UTC |
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HMDB ID | HMDB0246064 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 3,5-Dimethylphenol |
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Description | 3,5-Dimethylphenol, also known as 1,3,5-xylenol or sym-m-xylenol, belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. 3,5-Dimethylphenol has been detected, but not quantified in, tamarinds (Tamarindus indica). This could make 3,5-dimethylphenol a potential biomarker for the consumption of these foods. 3,5-Dimethylphenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3,5-Dimethylphenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,5-dimethylphenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,5-Dimethylphenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 |
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Synonyms | Value | Source |
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1,3,5-Xylenol | ChEBI | 1,5-Dimethyl-3-hyperoxybenzene | ChEBI | 3,5-DMP | ChEBI | Sym-m-xylenol | ChEBI | 3,5-Xylenol | HMDB | Xylenol | HMDB |
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Chemical Formula | C8H10O |
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Average Molecular Weight | 122.1644 |
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Monoisotopic Molecular Weight | 122.073164942 |
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IUPAC Name | 3,5-dimethylphenol |
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Traditional Name | 3,5-dimethylphenol |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(O)=CC(C)=C1 |
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InChI Identifier | InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3 |
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InChI Key | TUAMRELNJMMDMT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, respectively. |
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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 | Cresols |
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Direct Parent | Meta cresols |
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Alternative Parents | |
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Substituents | - M-xylene
- Xylene
- M-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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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 | 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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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethylphenol GC-MS (1 TMS) - 70eV, Positive | Not Available | 2020-06-30 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethylphenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1900000000-deb975455ba74854f777 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethylphenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5-Dimethylphenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-05fr-4900000000-2c95ac2ac7cfcbe79775 | 2014-10-20 | 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 - 3,5-Dimethylphenol 10V, Positive-QTOF | splash10-00di-0900000000-4e110f1dfb55208fe2ff | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 20V, Positive-QTOF | splash10-00di-0900000000-5c875014c1896ef8f328 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 40V, Positive-QTOF | splash10-06di-8900000000-8cb010e2ddcd06b1fe40 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 10V, Negative-QTOF | splash10-00di-0900000000-22bb8cc8af7050ee316e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 20V, Negative-QTOF | splash10-00di-0900000000-22bb8cc8af7050ee316e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 40V, Negative-QTOF | splash10-00di-5900000000-929f666ef71b248d9086 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 10V, Positive-QTOF | splash10-05fr-0900000000-dd2eeb6fa1d1dcc4aed5 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 20V, Positive-QTOF | splash10-0a4i-2900000000-c33cf680ee828049ec31 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 40V, Positive-QTOF | splash10-0ar0-9200000000-dc7f2a350f44819de018 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 10V, Negative-QTOF | splash10-00di-0900000000-99acd0a74fdc923b2838 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 20V, Negative-QTOF | splash10-00di-0900000000-3e316626c38544570312 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5-Dimethylphenol 40V, Negative-QTOF | splash10-00xu-9400000000-5457cbe1385b18ae7b4c | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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