Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-03-07 21:31:40 UTC |
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Update Date | 2023-02-21 17:29:27 UTC |
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HMDB ID | HMDB0059827 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- |
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Description | 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- is an extremely weak basic (essentially neutral) compound (based on its pKa). These are compounds containing a non-aromatic closed ring of carbon atoms in which at least 2 atoms are connected by a double bond. |
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Structure | InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H16O |
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Average Molecular Weight | 152.2334 |
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Monoisotopic Molecular Weight | 152.120115134 |
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IUPAC Name | 1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde |
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Traditional Name | 1,3,4-trimethylcyclohex-3-ene-1-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC1=C(C)CC(C)(CC1)C=O |
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InChI Identifier | InChI=1S/C10H16O/c1-8-4-5-10(3,7-11)6-9(8)2/h7H,4-6H2,1-3H3 |
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InChI Key | HPPUQZZCHCEJEW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organic oxides |
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Sub Class | Not Available |
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Direct Parent | Organic oxides |
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Alternative Parents | |
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Substituents | - Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aldehyde
- 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 | 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-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- GC-MS (Non-derivatized) - 70eV, Positive | splash10-000i-6900000000-8c70e08a4e9425a6dfe1 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 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-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Positive-QTOF | splash10-0udi-0900000000-c8abd2315bfe87b82f54 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Positive-QTOF | splash10-0udi-7900000000-ca6194ac8026f07ba807 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Positive-QTOF | splash10-0uxr-9100000000-b72ed95cb1ec39cd3ab8 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Negative-QTOF | splash10-0udi-0900000000-9c118e3571f5657ce9e4 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Negative-QTOF | splash10-0udi-0900000000-6b0a0ea25b496ccb9495 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Negative-QTOF | splash10-05nr-8900000000-b79dfa4b986e56b7f4b5 | 2016-09-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Positive-QTOF | splash10-00di-5900000000-37351a60512e7f77feeb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Positive-QTOF | splash10-05gi-9800000000-f817b46d6a460f436305 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Positive-QTOF | splash10-0a4l-9200000000-d5310f3e2723ff78a9f6 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 20V, Negative-QTOF | splash10-0udi-0900000000-54ce265d7fa13f28f048 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Cyclohexene-1-carboxaldehyde, 1,3,4-trimethyl- 40V, Negative-QTOF | splash10-014i-0900000000-1b9b543a6c3e053e1ef6 | 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) | 2021-09-24 | 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 |
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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