Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:43:13 UTC |
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Update Date | 2022-03-07 02:56:29 UTC |
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HMDB ID | HMDB0040178 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2,6-Di-tert-butyl-1,4-benzenediol |
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Description | 2,6-Di-tert-butyl-1,4-benzenediol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2,6-Di-tert-butyl-1,4-benzenediol has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make 2,6-di-tert-butyl-1,4-benzenediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2,6-Di-tert-butyl-1,4-benzenediol. |
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Structure | CC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15-16H,1-6H3 |
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Synonyms | Value | Source |
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25-Ditertbutylhydroquinone | ChEMBL, HMDB | 2,6-Bis(1,1-dimethylethyl)-1,4-benzenediol | HMDB | 2,6-Bis(1,1-dimethylethyl)-1,4-benzenediol, 9ci | HMDB | 2,6-Di-tert-butyl-hydroquinone | HMDB | 2,6-Di-tert-butylbenzene-1,4-diol | HMDB | 2,6-Di-tert-butylhydroquinone | HMDB |
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Chemical Formula | C14H22O2 |
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Average Molecular Weight | 222.3233 |
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Monoisotopic Molecular Weight | 222.161979948 |
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IUPAC Name | 2,6-di-tert-butylbenzene-1,4-diol |
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Traditional Name | 2,6-di-tert-butylbenzene-1,4-diol |
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CAS Registry Number | 2444-28-2 |
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SMILES | CC(C)(C)C1=CC(O)=CC(=C1O)C(C)(C)C |
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InChI Identifier | InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8,15-16H,1-6H3 |
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InChI Key | JFGVTUJBHHZRAB-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Phenylpropanes |
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Direct Parent | Phenylpropanes |
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Alternative Parents | |
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Substituents | - Phenylpropane
- Hydroquinone
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- 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 | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 117 - 118 °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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2,6-Di-tert-butyl-1,4-benzenediol,1TMS,isomer #1 | CC(C)(C)C1=CC(O[Si](C)(C)C)=CC(C(C)(C)C)=C1O | 1687.6 | Semi standard non polar | 33892256 | 2,6-Di-tert-butyl-1,4-benzenediol,1TMS,isomer #2 | CC(C)(C)C1=CC(O)=CC(C(C)(C)C)=C1O[Si](C)(C)C | 1742.8 | Semi standard non polar | 33892256 | 2,6-Di-tert-butyl-1,4-benzenediol,2TMS,isomer #1 | CC(C)(C)C1=CC(O[Si](C)(C)C)=CC(C(C)(C)C)=C1O[Si](C)(C)C | 1862.6 | Semi standard non polar | 33892256 | 2,6-Di-tert-butyl-1,4-benzenediol,1TBDMS,isomer #1 | CC(C)(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)C)=C1O | 1904.6 | Semi standard non polar | 33892256 | 2,6-Di-tert-butyl-1,4-benzenediol,1TBDMS,isomer #2 | CC(C)(C)C1=CC(O)=CC(C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 1970.9 | Semi standard non polar | 33892256 | 2,6-Di-tert-butyl-1,4-benzenediol,2TBDMS,isomer #1 | CC(C)(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC(C(C)(C)C)=C1O[Si](C)(C)C(C)(C)C | 2328.2 | Semi standard non polar | 33892256 |
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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 - 2,6-Di-tert-butyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4l-4980000000-36b3bfed874924700017 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol GC-MS (2 TMS) - 70eV, Positive | splash10-0uk9-7189000000-f726627f6ca0a0827cd2 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 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 - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Positive-QTOF | splash10-00di-0190000000-0e1796c277b310ea27f5 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Positive-QTOF | splash10-00xr-1890000000-23ea378c3413481e08e2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Positive-QTOF | splash10-053r-9410000000-01fa74bb66f8da9bc817 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Negative-QTOF | splash10-00di-0090000000-779b9de1b7f03218d290 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Negative-QTOF | splash10-00di-0290000000-13b061d618dbcfc8c915 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Negative-QTOF | splash10-00m4-4920000000-9fb9520301a22051c806 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Positive-QTOF | splash10-00xr-2890000000-c6c5167adba8d520987f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Positive-QTOF | splash10-0a4i-9100000000-94de5d62011be4081020 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Positive-QTOF | splash10-0a4l-9300000000-b176fae324735b3ab715 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 10V, Negative-QTOF | splash10-00di-0090000000-277654a816c7fdb457aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 20V, Negative-QTOF | splash10-00di-0090000000-277654a816c7fdb457aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Di-tert-butyl-1,4-benzenediol 40V, Negative-QTOF | splash10-0a4j-2950000000-4457549f50228b4130ca | 2021-09-22 | Wishart Lab | View Spectrum |
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