Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 03:48:06 UTC |
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Update Date | 2021-09-26 23:00:03 UTC |
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HMDB ID | HMDB0249296 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol |
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Description | 2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on 2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C InChI=1S/C31H48O4/c1-28(2,3)22-16-20(17-23(26(22)32)29(4,5)6)34-14-13-15-35-21-18-24(30(7,8)9)27(33)25(19-21)31(10,11)12/h16-19,32-33H,13-15H2,1-12H3 |
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Synonyms | Value | Source |
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Bis(3,5-diterbutyl-4-hydroxyphenylether)propane | MeSH |
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Chemical Formula | C31H48O4 |
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Average Molecular Weight | 484.721 |
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Monoisotopic Molecular Weight | 484.355260026 |
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IUPAC Name | 2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol |
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Traditional Name | 2,6-di-tert-butyl-4-[3-(3,5-di-tert-butyl-4-hydroxyphenoxy)propoxy]phenol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)C1=CC(OCCCOC2=CC(=C(O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C |
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InChI Identifier | InChI=1S/C31H48O4/c1-28(2,3)22-16-20(17-23(26(22)32)29(4,5)6)34-14-13-15-35-21-18-24(30(7,8)9)27(33)25(19-21)31(10,11)12/h16-19,32-33H,13-15H2,1-12H3 |
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InChI Key | JRWAECOISIRHOS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as 4-alkoxyphenols. These are phenols that carry an alkoxy group at the 4-position of the benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenols |
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Sub Class | 4-alkoxyphenols |
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Direct Parent | 4-alkoxyphenols |
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Alternative Parents | |
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Substituents | - 4-alkoxyphenol
- Phenylpropane
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Ether
- 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 | 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 - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0600-0090400000-e1928463d22e464f5e25 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol GC-MS (TBDMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | 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-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 10V, Positive-QTOF | splash10-000i-0000900000-80d4dde5852ff3fda19b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 20V, Positive-QTOF | splash10-05i9-6015900000-7f30abfac0d2fe867313 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 40V, Positive-QTOF | splash10-0axr-6219000000-185eb0f309fb526bf12a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 10V, Negative-QTOF | splash10-001i-0000900000-00e3c5ea66f1dd5bb8ed | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 20V, Negative-QTOF | splash10-001i-0011900000-ac65cacb76b5b85b08f6 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,6-Ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenoxy)propoxy]phenol 40V, Negative-QTOF | splash10-00si-0296400000-aa7c3e674319a3c7a34b | 2021-10-12 | Wishart Lab | View Spectrum |
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