Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-10 21:35:36 UTC |
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Update Date | 2021-09-26 22:52:10 UTC |
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HMDB ID | HMDB0244434 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) |
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Description | 119-47-1, also known as geri-BP002-a or MBMBP, belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on 119-47-1. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2'-methylenebis(4-methyl-6-tert-butylphenol) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 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 | CC1=CC(CC2=CC(C)=CC(=C2O)C(C)(C)C)=C(O)C(=C1)C(C)(C)C InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 |
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Synonyms | Value | Source |
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2,2'-Methylenebis(4-methyl-6-tert-butylphenol) | MeSH | 2,2'-Methylenebis(6-tert-butyl-4-cresol) | MeSH | GERI-BP002-a | MeSH | MBMBP | MeSH | Bis(2-hydroxy-3-tert-butyl-5-methylphenyl)methane | MeSH |
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Chemical Formula | C23H32O2 |
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Average Molecular Weight | 340.507 |
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Monoisotopic Molecular Weight | 340.24023027 |
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IUPAC Name | 2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol |
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Traditional Name | cyanox 2246 |
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CAS Registry Number | Not Available |
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SMILES | CC1=CC(CC2=CC(C)=CC(=C2O)C(C)(C)C)=C(O)C(=C1)C(C)(C)C |
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InChI Identifier | InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3 |
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InChI Key | KGRVJHAUYBGFFP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. |
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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 | Diphenylmethanes |
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Direct Parent | Diphenylmethanes |
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Alternative Parents | |
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Substituents | - Diphenylmethane
- Phenylpropane
- P-cresol
- Toluene
- 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 | |
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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 - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) GC-MS (Non-derivatized) - 70eV, Positive | splash10-004i-2249000000-30690d0c5a93a00a5ca1 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) GC-MS (TMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) GC-MS (TMS_2_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) GC-MS (TBDMS_1_1) - 70eV, Positive | Not Available | 2021-11-03 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 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 - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 10V, Positive-QTOF | splash10-004i-0092000000-2db70e80f7eb0352b197 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 20V, Positive-QTOF | splash10-056r-3911000000-a09f7eaa0d35c9feb3be | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 40V, Positive-QTOF | splash10-014i-5930000000-398c66e2616e88ad7238 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 10V, Negative-QTOF | splash10-000i-0009000000-e602c45a1f7271525832 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 20V, Negative-QTOF | splash10-000i-0209000000-48f79d1c0ab280e4bfbb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2,2'-Methylenebis(4-methyl-6-tert-butylphenol) 40V, Negative-QTOF | splash10-06r2-0917000000-54a3ad241b6d84125d96 | 2021-10-12 | Wishart Lab | View Spectrum |
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