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 22:41:54 UTC |
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Update Date | 2021-09-26 22:54:13 UTC |
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HMDB ID | HMDB0245640 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol |
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Description | 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review very few articles have been published on 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-{2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy}ethanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 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)CC(C)(C)C1=CC=C(OCCOCCO)C=C1 InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3 |
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Synonyms | Value | Source |
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NP-40 | MeSH | Triton X-114 | MeSH | Igepal ca 720 | MeSH | Nonidet P-40 | MeSH | Igepal ca-630 | MeSH | Igepal ca-720 | MeSH | Non-idet P-40 | MeSH | Nonidet P-40, potassium salt | MeSH | TX-144 Surfactant | MeSH |
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Chemical Formula | C18H30O3 |
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Average Molecular Weight | 294.429 |
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Monoisotopic Molecular Weight | 294.219494826 |
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IUPAC Name | 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethan-1-ol |
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Traditional Name | 2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethanol |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(C)CC(C)(C)C1=CC=C(OCCOCCO)C=C1 |
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InChI Identifier | InChI=1S/C18H30O3/c1-17(2,3)14-18(4,5)15-6-8-16(9-7-15)21-13-12-20-11-10-19/h6-9,19H,10-14H2,1-5H3 |
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InChI Key | LBCZOTMMGHGTPH-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
- Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Ether
- Dialkyl ether
- Organic oxygen compound
- Hydrocarbon derivative
- Primary alcohol
- Organooxygen compound
- Alcohol
- 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-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-4290000000-02ecbe9a990599ca8f7f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 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-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol GC-MS (TBDMS_1_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-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 10V, Positive-QTOF | splash10-0002-1190000000-f34c6db03fb98677f827 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 20V, Positive-QTOF | splash10-007a-9370000000-02e96147760028c704cb | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 40V, Positive-QTOF | splash10-06ya-8930000000-57f2fcbde7a51cfd1210 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 10V, Negative-QTOF | splash10-0006-0090000000-c3d0032f5602d2896a17 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 20V, Negative-QTOF | splash10-0a4i-0090000000-48774ebeeb7d65b6d2ab | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 40V, Negative-QTOF | splash10-0a4r-3970000000-ca037379a55ec109bef8 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 10V, Positive-QTOF | splash10-0002-3590000000-3f4da40ad08c5fcdb295 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 20V, Positive-QTOF | splash10-0002-9610000000-b3ebd4329d7123de688c | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 40V, Positive-QTOF | splash10-0006-5910000000-c1da344da73a48c72595 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 10V, Negative-QTOF | splash10-0a4i-0190000000-8d24bb705076277503ce | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 20V, Negative-QTOF | splash10-0a4i-5290000000-b4f064861d1a39305e50 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-{2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethoxy}ethanol 40V, Negative-QTOF | splash10-000i-0900000000-7cc4792bf62c5d197287 | 2021-10-12 | Wishart Lab | View Spectrum |
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