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 17:43:56 UTC |
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Update Date | 2022-03-07 02:53:01 UTC |
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HMDB ID | HMDB0031538 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methylcyclohexanol |
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Description | 3-Methylcyclohexanol, also known as hexahydro-m-cresol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Based on a literature review a small amount of articles have been published on 3-Methylcyclohexanol. |
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Structure | InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3 |
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Synonyms | Value | Source |
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3-Methyl-cis-cyclohexanol | HMDB | 3-Methyl-cyclohexanol | HMDB | 3-Methyl-trans-cyclohexanol | HMDB | 3-Methylcyclohexanol, mixed isomers | HMDB | 3-Methylcyclohexanol, mixture OF cis and trans | HMDB | 3-Methylcyclohexanol,camp t | HMDB | cis-3-METHYLCYCLOHEXANOL | HMDB | Hexahydro-m-cresol | HMDB | m-Methyl-cyclohexanol | HMDB | m-Methylcyclohexanol | HMDB | trans-3-METHYLCYCLOHEXANOL | HMDB | 3-Methylcyclohexanol, (1R-cis)-isomer | HMDB | 3-Methylcyclohexanol, (1R-trans)-isomer | HMDB | 3-Methylcyclohexanol, trans-isomer | HMDB | 3-Methylcyclohexanol, cis-isomer | HMDB | 3-Methylcyclohexanol, (trans-(+-))-isomer | HMDB | 3-Methylcyclohexanol, (cis-(+-))-isomer | HMDB | 3-Methylcyclohexanol, (1S-cis)-isomer | HMDB | 3-Methylcyclohexanol | MeSH |
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Chemical Formula | C7H14O |
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Average Molecular Weight | 114.1855 |
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Monoisotopic Molecular Weight | 114.10446507 |
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IUPAC Name | 3-methylcyclohexan-1-ol |
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Traditional Name | 3-methylcyclohexanol |
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CAS Registry Number | 591-23-1 |
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SMILES | CC1CCCC(O)C1 |
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InChI Identifier | InChI=1S/C7H14O/c1-6-3-2-4-7(8)5-6/h6-8H,2-5H2,1H3 |
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InChI Key | HTSABYAWKQAHBT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Cyclohexanols |
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Alternative Parents | |
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Substituents | - Cyclohexanol
- Cyclic alcohol
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic 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 | |
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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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Experimental GC-MS | GC-MS Spectrum - 3-Methylcyclohexanol EI-B (Non-derivatized) | splash10-05iv-9000000000-c2d4227ff7454ab5340a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methylcyclohexanol EI-B (Non-derivatized) | splash10-05iv-9000000000-c2d4227ff7454ab5340a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylcyclohexanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-a120461f89642c02ba29 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylcyclohexanol GC-MS (1 TMS) - 70eV, Positive | splash10-05fr-9500000000-64343c19a37514c34578 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methylcyclohexanol 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 - 3-Methylcyclohexanol 10V, Positive-QTOF | splash10-00kb-9600000000-91d3786e9f7897244a45 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Positive-QTOF | splash10-00kb-9200000000-1a25e531a3d750443f38 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Positive-QTOF | splash10-0aou-9000000000-63aab13bba5928d6660c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Positive-QTOF | splash10-00kb-9600000000-91d3786e9f7897244a45 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Positive-QTOF | splash10-00kb-9200000000-1a25e531a3d750443f38 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Positive-QTOF | splash10-0aou-9000000000-63aab13bba5928d6660c | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Negative-QTOF | splash10-03di-1900000000-2054130a78217bf9563d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Negative-QTOF | splash10-03di-4900000000-7247039e24817951fdd7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Negative-QTOF | splash10-03ed-9100000000-f42172640ff5a3449850 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Negative-QTOF | splash10-03di-1900000000-2054130a78217bf9563d | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Negative-QTOF | splash10-03di-4900000000-7247039e24817951fdd7 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Negative-QTOF | splash10-03ed-9100000000-f42172640ff5a3449850 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Positive-QTOF | splash10-052b-9000000000-8e725e57d62da81ca8f6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Positive-QTOF | splash10-0a4l-9000000000-ecc6dcbb39679c08bf54 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Positive-QTOF | splash10-0aou-9000000000-c67a7e215396828571af | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 10V, Negative-QTOF | splash10-03di-0900000000-87ba7764343ecec4c93f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 20V, Negative-QTOF | splash10-03di-0900000000-992b9b825cd1724e2978 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methylcyclohexanol 40V, Negative-QTOF | splash10-03dj-9700000000-a115a3d68a8523808002 | 2021-09-24 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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, 1000 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 |
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