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 17:32:51 UTC |
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Update Date | 2023-02-21 17:19:17 UTC |
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HMDB ID | HMDB0029823 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,4-Diisopropyl-5-methylphenol |
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Description | 2,4-Diisopropyl-5-methylphenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a small amount of articles have been published on 2,4-Diisopropyl-5-methylphenol. |
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Structure | CC(C)C1=CC(C(C)C)=C(O)C=C1C InChI=1S/C13H20O/c1-8(2)11-7-12(9(3)4)13(14)6-10(11)5/h6-9,14H,1-5H3 |
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Synonyms | Value | Source |
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1-Hydroxy-2,4,5-trimethylbenzene | HMDB | 2,4,5-Trimethyl-phenol | HMDB | 2,4,5-Trimethylphenol | HMDB | 4,6-Diisopropyl-m-cresol | HMDB | 5-Hydroxypseudocumene | HMDB | 5-Methyl-2,4-bis(1-methylethyl)phenol, 9ci | HMDB | Glutamic acid gamma-semialdehyde | HMDB | Phenol, 5-methyl-2,4-diisopropyl | HMDB | Pseudocumenol | HMDB |
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Chemical Formula | C13H20O |
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Average Molecular Weight | 192.2973 |
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Monoisotopic Molecular Weight | 192.151415262 |
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IUPAC Name | 5-methyl-2,4-bis(propan-2-yl)phenol |
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Traditional Name | 2,4-diisopropyl-5-methylphenol |
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CAS Registry Number | 40625-96-5 |
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SMILES | CC(C)C1=CC(C(C)C)=C(O)C=C1C |
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InChI Identifier | InChI=1S/C13H20O/c1-8(2)11-7-12(9(3)4)13(14)6-10(11)5/h6-9,14H,1-5H3 |
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InChI Key | NNSNIMZGXLISCO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Prenol lipids |
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Sub Class | Monoterpenoids |
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Direct Parent | Aromatic monoterpenoids |
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Alternative Parents | |
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Substituents | - Monocyclic monoterpenoid
- Aromatic monoterpenoid
- P-cymene
- Phenylpropane
- Cumene
- M-cresol
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- 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 | 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 | |
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Role | |
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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 | 10.32 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Diisopropyl-5-methylphenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2900000000-e6937fb6bdf9774c88c3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Diisopropyl-5-methylphenol GC-MS (1 TMS) - 70eV, Positive | splash10-0002-3390000000-365713af49a4801ff791 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Diisopropyl-5-methylphenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,4-Diisopropyl-5-methylphenol 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 - 2,4-Diisopropyl-5-methylphenol 10V, Positive-QTOF | splash10-0006-0900000000-ffd1de85efab9d2496d3 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 20V, Positive-QTOF | splash10-0006-1900000000-94f7deb312ba678138fe | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 40V, Positive-QTOF | splash10-07gj-5900000000-909e1cd8dde74c7794f4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 10V, Negative-QTOF | splash10-0006-0900000000-15dc8ed3eaf9b8441686 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 20V, Negative-QTOF | splash10-0006-0900000000-113a12a8e3c29d44c535 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 40V, Negative-QTOF | splash10-054n-1900000000-3aadf713a3e61cfd4026 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 10V, Positive-QTOF | splash10-0006-0900000000-c82970f465ee74cc7e85 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 20V, Positive-QTOF | splash10-052g-1900000000-b4fe994d48144fd76fb2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 40V, Positive-QTOF | splash10-00ng-9200000000-b096aede3d97f01cd907 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 10V, Negative-QTOF | splash10-0006-0900000000-14436e4d9ff8d032db54 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 20V, Negative-QTOF | splash10-0006-0900000000-b4370bd2e9f69d71a1a4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,4-Diisopropyl-5-methylphenol 40V, Negative-QTOF | splash10-001i-0900000000-187939887115479928e1 | 2021-09-22 | 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]-) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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General References | - Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
- Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
- Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
- Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
- Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
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