| 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 Retention Times Underivatized| Chromatographic Method | Retention Time | Reference |
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| Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. | 7.1 minutes | 32390414 | | Predicted by Siyang on May 30, 2022 | 18.9718 minutes | 33406817 | | Predicted by Siyang using ReTip algorithm on June 8, 2022 | 1.11 minutes | 32390414 | | AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid | 30.5 seconds | 40023050 | | Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid | 2270.5 seconds | 40023050 | | Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid | 652.2 seconds | 40023050 | | Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid | 250.7 seconds | 40023050 | | Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid | 407.6 seconds | 40023050 | | RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 344.1 seconds | 40023050 | | Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid | 937.4 seconds | 40023050 | | BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid | 869.7 seconds | 40023050 | | HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate) | 85.6 seconds | 40023050 | | UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid | 1585.6 seconds | 40023050 | | BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid | 642.4 seconds | 40023050 | | UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid | 1807.0 seconds | 40023050 | | SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 572.3 seconds | 40023050 | | RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid | 460.2 seconds | 40023050 | | MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate | 456.0 seconds | 40023050 | | KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA | 391.1 seconds | 40023050 | | Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water | 9.0 seconds | 40023050 |
Predicted Kovats Retention IndicesUnderivatizedDerivatized |
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| GC-MS Spectra| Spectrum 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 Spectra| Spectrum 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 Spectra| Spectrum 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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