Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2013-02-26 19:02:43 UTC |
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Update Date | 2023-02-21 17:29:21 UTC |
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HMDB ID | HMDB0059761 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde |
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Description | 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 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/c1-9(2)10(8-11)6-4-3-5-7-10/h3-4,8-9H,5-7H2,1-2H3 |
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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-(propan-2-yl)cyclohex-3-ene-1-carbaldehyde |
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Traditional Name | 1-isopropylcyclohex-3-ene-1-carbaldehyde |
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CAS Registry Number | Not Available |
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SMILES | CC(C)C1(CCC=CC1)C=O |
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InChI Identifier | InChI=1S/C10H16O/c1-9(2)10(8-11)6-4-3-5-7-10/h3-4,8-9H,5-7H2,1-2H3 |
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InChI Key | HSRWOAPOKHRLIT-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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Spectra |
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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 - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-024u-8900000000-54136eacf01c4767cead | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 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 - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 10V, Positive-QTOF | splash10-0udi-0900000000-6e83fed479f3f3b38574 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 20V, Positive-QTOF | splash10-0w29-4900000000-072adad15d65f20a064e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 40V, Positive-QTOF | splash10-0gb9-9100000000-3a80d12f886c033245b5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 10V, Negative-QTOF | splash10-0udi-0900000000-b8fa18619dd333dc942b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 20V, Negative-QTOF | splash10-0udi-0900000000-b4ae3781714843164501 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 40V, Negative-QTOF | splash10-0ac0-4900000000-a8d1d2e1aa22d1d6c571 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 10V, Negative-QTOF | splash10-0udi-0900000000-c373c9eea3cebf186f53 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 20V, Negative-QTOF | splash10-0udi-0900000000-c69055b6aa039453250d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 40V, Negative-QTOF | splash10-0002-6900000000-16de23393df3676d587f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 10V, Positive-QTOF | splash10-05cr-8900000000-503af9878cc0246c9373 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 20V, Positive-QTOF | splash10-00ec-9800000000-2dcef37f5857a1cfb81f | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(1-Methylethyl)-1-cyclohexene-4-carboxaldehyde 40V, Positive-QTOF | splash10-0006-9000000000-945708f3239a05c5437c | 2021-09-25 | 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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Biological Properties |
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Cellular Locations | - Membrane (predicted from logP)
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details |
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Abnormal Concentrations |
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Urine | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Female | Breast cancer | | details |
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Associated Disorders and Diseases |
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Disease References | Perillyl alcohol administration for cancer treatment |
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- Silva CL, Passos M, Camara JS: Solid phase microextraction, mass spectrometry and metabolomic approaches for detection of potential urinary cancer biomarkers--a powerful strategy for breast cancer diagnosis. Talanta. 2012 Jan 30;89:360-8. doi: 10.1016/j.talanta.2011.12.041. Epub 2011 Dec 22. [PubMed:22284503 ]
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 124202117 |
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PDB ID | Not Available |
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ChEBI ID | 89872 |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | Not Available |
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