Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:43:57 UTC |
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Update Date | 2023-02-21 17:20:46 UTC |
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HMDB ID | HMDB0031541 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methyl-2-cyclohexen-1-one |
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Description | 3-Methyl-2-cyclohexen-1-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. 3-Methyl-2-cyclohexen-1-one is a caramel, cherry, and nut tasting compound. Based on a literature review very few articles have been published on 3-Methyl-2-cyclohexen-1-one. |
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Structure | InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 |
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Synonyms | Value | Source |
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3-Methyl-2-cyclohexene-1-one | HMDB | 3-Methyl-2-cyclohexenone | HMDB | 3-Methyl-2-cyclohexenone-1 | HMDB | 3-Methylcyclohex-2-en-1-one | HMDB, MeSH | FEMA 3360 | HMDB | Ghl.PD_Mitscher_leg0.699 | HMDB | MCH | HMDB | Methylcyclohexenone | HMDB | Seudenone | HMDB | MCH CPD | MeSH | 3-Methyl-2-cyclohexen-1-one | MeSH |
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Chemical Formula | C7H10O |
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Average Molecular Weight | 110.1537 |
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Monoisotopic Molecular Weight | 110.073164942 |
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IUPAC Name | 3-methylcyclohex-2-en-1-one |
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Traditional Name | 2-cyclohexen-1-one, 3-methyl- |
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CAS Registry Number | 1193-18-6 |
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SMILES | CC1=CC(=O)CCC1 |
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InChI Identifier | InChI=1S/C7H10O/c1-6-3-2-4-7(8)5-6/h5H,2-4H2,1H3 |
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InChI Key | IITQJMYAYSNIMI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Carbonyl compounds |
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Direct Parent | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | |
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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 | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | -21 °C | 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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Experimental GC-MS | GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one EI-B (Non-derivatized) | splash10-001i-9100000000-1f14f50705992aa13677 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one EI-B (Non-derivatized) | splash10-001i-9100000000-1f14f50705992aa13677 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0hhc-9000000000-04df37fc0db905815eec | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-2-cyclohexen-1-one 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-Methyl-2-cyclohexen-1-one 10V, Positive-QTOF | splash10-03di-2900000000-cca81ab2bedb68bce3f0 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Positive-QTOF | splash10-03dl-9600000000-00a40eb8708d4a555905 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Positive-QTOF | splash10-0fr6-9000000000-250c27e7e382080efd08 | 2015-04-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Negative-QTOF | splash10-0a4i-0900000000-78ee914e3e8d05f6bb08 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Negative-QTOF | splash10-0a4i-1900000000-b3c47a5b842e03a8b1de | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Negative-QTOF | splash10-052f-9100000000-93eade932b987d1bcbe8 | 2015-04-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Negative-QTOF | splash10-0a4i-0900000000-793dd728af605c3456d0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Negative-QTOF | splash10-0a4i-2900000000-78b0d1d441bcec4d99b6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Negative-QTOF | splash10-0aou-9500000000-e63a3ea6ef4ce3b9c8e2 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 10V, Positive-QTOF | splash10-03di-6900000000-88e308425a9ba051e483 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 20V, Positive-QTOF | splash10-00kf-9000000000-d82d3bb51673016cec57 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-2-cyclohexen-1-one 40V, Positive-QTOF | splash10-014l-9000000000-fb77fef4cd4e147649ea | 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 |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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