Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:20:03 UTC |
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Update Date | 2023-02-21 17:23:27 UTC |
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HMDB ID | HMDB0033589 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl 2-aminobenzoate |
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Description | Ethyl 2-aminobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl 2-aminobenzoate is a sweet, blossom, and floral tasting compound. Ethyl 2-aminobenzoate has been detected, but not quantified in, citrus and fruits. This could make ethyl 2-aminobenzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Ethyl 2-aminobenzoate. |
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Structure | InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3 |
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Synonyms | Value | Source |
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Ethyl 2-aminobenzoic acid | Generator | 2-(Ethoxycarbonyl)aniline | HMDB | 2-Aminobenzoic acid ethyl ester | HMDB | 2-Aminobenzoic acid, ethyl ester | HMDB | 2-Carboethoxyaniline | HMDB | Anthranilic acid, ethyl ester | HMDB | Anthranilic acid, ethyl ester (6ci,7ci,8ci) | HMDB | Benzoic acid, 2-amino-, ethyl ester | HMDB | Benzoic acid, O-amino-, ethyl ester | HMDB | Ethyl anthranilate | HMDB | Ethyl O-aminobenzoate | HMDB | FEMA 2421 | HMDB | O-(Ethoxycarbonyl)aniline | HMDB | Ethyl anthranilic acid | Generator |
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Chemical Formula | C9H11NO2 |
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Average Molecular Weight | 165.1891 |
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Monoisotopic Molecular Weight | 165.078978601 |
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IUPAC Name | ethyl 2-aminobenzoate |
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Traditional Name | ethyl 2-aminobenzoate |
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CAS Registry Number | 87-25-2 |
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SMILES | CCOC(=O)C1=CC=CC=C1N |
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InChI Identifier | InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3 |
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InChI Key | TWLLPUMZVVGILS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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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 | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Aminobenzoic acid or derivatives
- Benzoate ester
- Benzoyl
- Aniline or substituted anilines
- Vinylogous amide
- Amino acid or derivatives
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Primary amine
- Organooxygen compound
- Organonitrogen compound
- Amine
- Organic oxygen compound
- Organic nitrogen compound
- Organic oxide
- Organopnictogen 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 | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | |
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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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Ethyl 2-aminobenzoate,1TMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C | 1568.4 | Semi standard non polar | 33892256 | Ethyl 2-aminobenzoate,1TMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C | 1604.8 | Standard non polar | 33892256 | Ethyl 2-aminobenzoate,2TMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1604.8 | Semi standard non polar | 33892256 | Ethyl 2-aminobenzoate,2TMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C)[Si](C)(C)C | 1678.4 | Standard non polar | 33892256 | Ethyl 2-aminobenzoate,1TBDMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1782.8 | Semi standard non polar | 33892256 | Ethyl 2-aminobenzoate,1TBDMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N[Si](C)(C)C(C)(C)C | 1816.5 | Standard non polar | 33892256 | Ethyl 2-aminobenzoate,2TBDMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2026.9 | Semi standard non polar | 33892256 | Ethyl 2-aminobenzoate,2TBDMS,isomer #1 | CCOC(=O)C1=CC=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C | 2063.6 | Standard non polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Ethyl 2-aminobenzoate EI-B (Non-derivatized) | splash10-014i-5900000000-93092db3cfda9502465f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethyl 2-aminobenzoate EI-B (Non-derivatized) | splash10-014i-5900000000-93092db3cfda9502465f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 2-aminobenzoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-2900000000-c63fe5fcae725bb84646 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 2-aminobenzoate 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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Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate LC-ESI-qTof , Positive-QTOF | splash10-000i-0290000000-343c52391942cb7c0f2b | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate , positive-QTOF | splash10-00di-1911000000-d9aa52a8aababe9fb850 | 2017-09-14 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 15V, Positive-QTOF | splash10-0a4i-0900000000-0b283a753d9fd70a239d | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 45V, Positive-QTOF | splash10-0a4i-0900000000-45b533b3e864fd54b21c | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 60V, Positive-QTOF | splash10-0a4i-2900000000-5d0dde110b59b901005b | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 75V, Positive-QTOF | splash10-0a4l-8900000000-920aa76e7081f14aeca6 | 2021-09-20 | HMDB team, MONA | View Spectrum | Experimental LC-MS/MS | LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 90V, Positive-QTOF | splash10-052f-9300000000-8dcad614be86fbe6b027 | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 10V, Positive-QTOF | splash10-014j-0900000000-dc54fffc23390e4d8bd5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 20V, Positive-QTOF | splash10-00xr-2900000000-fb8eef570a236ab3fc5f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 40V, Positive-QTOF | splash10-0g2c-9300000000-905e3245525fe407e8e3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 10V, Negative-QTOF | splash10-03di-2900000000-8670ab8bf9198bb0fc83 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 20V, Negative-QTOF | splash10-0296-6900000000-16da7537d83e037559b3 | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 40V, Negative-QTOF | splash10-0006-9200000000-bee4985e963f8c32e0bc | 2016-08-04 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 10V, Positive-QTOF | splash10-00di-0900000000-aad7be030fa57b13df23 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 20V, Positive-QTOF | splash10-00di-2900000000-bdbc87d0a98784a28cc8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 40V, Positive-QTOF | splash10-006x-9300000000-d11cdef78720a18437b5 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 10V, Negative-QTOF | splash10-03dl-4900000000-ef12f2bf710ec607f54b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 20V, Negative-QTOF | splash10-0006-9200000000-9e16c5ad80c4b4028f30 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 2-aminobenzoate 40V, Negative-QTOF | splash10-0006-9000000000-eef4c1f804c025cbb978 | 2021-09-23 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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