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 22:13:13 UTC |
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Update Date | 2021-09-26 22:53:22 UTC |
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HMDB ID | HMDB0245117 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 2-Ethylaniline |
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Description | 2-ethylaniline belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety. Based on a literature review very few articles have been published on 2-ethylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-ethylaniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Ethylaniline 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 | InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C8H11N |
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Average Molecular Weight | 121.183 |
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Monoisotopic Molecular Weight | 121.089149358 |
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IUPAC Name | 2-ethylaniline |
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Traditional Name | O-ethylaniline |
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CAS Registry Number | Not Available |
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SMILES | CCC1=CC=CC=C1N |
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InChI Identifier | InChI=1S/C8H11N/c1-2-7-5-3-4-6-8(7)9/h3-6H,2,9H2,1H3 |
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InChI Key | MLPVBIWIRCKMJV-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene 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 | Aniline and substituted anilines |
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Direct Parent | Aniline and substituted anilines |
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Alternative Parents | |
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Substituents | - Aniline or substituted anilines
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Amine
- 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2-Ethylaniline,1TMS,isomer #1 | CCC1=CC=CC=C1N[Si](C)(C)C | 1311.6 | Semi standard non polar | 33892256 | 2-Ethylaniline,1TMS,isomer #1 | CCC1=CC=CC=C1N[Si](C)(C)C | 1303.7 | Standard non polar | 33892256 | 2-Ethylaniline,1TMS,isomer #1 | CCC1=CC=CC=C1N[Si](C)(C)C | 1479.5 | Standard polar | 33892256 | 2-Ethylaniline,2TMS,isomer #1 | CCC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1375.7 | Semi standard non polar | 33892256 | 2-Ethylaniline,2TMS,isomer #1 | CCC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1450.6 | Standard non polar | 33892256 | 2-Ethylaniline,2TMS,isomer #1 | CCC1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1500.2 | Standard polar | 33892256 | 2-Ethylaniline,1TBDMS,isomer #1 | CCC1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1560.5 | Semi standard non polar | 33892256 | 2-Ethylaniline,1TBDMS,isomer #1 | CCC1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1528.3 | Standard non polar | 33892256 | 2-Ethylaniline,1TBDMS,isomer #1 | CCC1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1685.5 | Standard polar | 33892256 | 2-Ethylaniline,2TBDMS,isomer #1 | CCC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1764.5 | Semi standard non polar | 33892256 | 2-Ethylaniline,2TBDMS,isomer #1 | CCC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1850.6 | Standard non polar | 33892256 | 2-Ethylaniline,2TBDMS,isomer #1 | CCC1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 1780.8 | Standard 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-Ethylaniline GC-MS (Non-derivatized) - 70eV, Positive | splash10-0ab9-5900000000-81d703fc64a5836574f2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Ethylaniline 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-Ethylaniline 10V, Positive-QTOF | splash10-05fr-0900000000-7fdd53e5f143d540e1a8 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 20V, Positive-QTOF | splash10-05fr-2900000000-b10e67afe39933438a2f | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 40V, Positive-QTOF | splash10-0a4i-9400000000-f267f00c6bcf3fd0386e | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 10V, Negative-QTOF | splash10-00di-0900000000-31ab157cebcf51dcd8f3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 20V, Negative-QTOF | splash10-00di-1900000000-84219d6b0a4b8072c373 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 40V, Negative-QTOF | splash10-0fdo-9700000000-893c9ecd1f338b7578f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 10V, Positive-QTOF | splash10-05fr-1900000000-a0d0cc0ae807440b7a85 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 20V, Positive-QTOF | splash10-0avl-9400000000-f9e88a63c86b3d5f0921 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 40V, Positive-QTOF | splash10-0fb9-9000000000-f9410ab47f658088ffde | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 10V, Negative-QTOF | splash10-00di-0900000000-300e5678301fe5e998c4 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 20V, Negative-QTOF | splash10-00di-1900000000-79b8ed4d658a337ad321 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Ethylaniline 40V, Negative-QTOF | splash10-014i-4900000000-44d9e55ce14a0a748fed | 2021-10-12 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-12 | Wishart Lab | View Spectrum |
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