Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2014-04-16 17:58:52 UTC |
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Update Date | 2023-02-21 17:30:25 UTC |
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HMDB ID | HMDB0061682 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Acetamido-4-methylphenyl acetate |
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Description | 2-Acetamido-4-methylphenyl acetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 2-Acetamido-4-methylphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | CC(=O)NC1=CC(C)=CC=C1OC(C)=O InChI=1S/C11H13NO3/c1-7-4-5-11(15-9(3)14)10(6-7)12-8(2)13/h4-6H,1-3H3,(H,12,13) |
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Synonyms | Value | Source |
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(2-Acetamido-4-methylphenyl)acetate | ChEBI | (2-Acetamido-4-methylphenyl)acetic acid | Generator | 2-Acetamido-4-methylphenyl acetic acid | Generator | 2-(Acetylamino)-4-methylphenyl acetic acid | HMDB | 2-acetamido-4-Methylphenyl acetate | ChEBI |
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Chemical Formula | C11H13NO3 |
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Average Molecular Weight | 207.2258 |
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Monoisotopic Molecular Weight | 207.089543287 |
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IUPAC Name | 2-acetamido-4-methylphenyl acetate |
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Traditional Name | 2-acetamido-4-methylphenyl acetate |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)NC1=CC(C)=CC=C1OC(C)=O |
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InChI Identifier | InChI=1S/C11H13NO3/c1-7-4-5-11(15-9(3)14)10(6-7)12-8(2)13/h4-6H,1-3H3,(H,12,13) |
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InChI Key | GPJFMEZBKSINFK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Acetanilide
- Phenol ester
- N-acetylarylamine
- Anilide
- Phenoxy compound
- N-arylamide
- Toluene
- Monocyclic benzene moiety
- Acetamide
- Carboxamide group
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organonitrogen compound
- Organic oxide
- Organic nitrogen compound
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | Not Available |
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Disposition | Not Available |
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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-Acetamido-4-methylphenyl acetate,1TMS,isomer #1 | CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C | 1620.1 | Semi standard non polar | 33892256 | 2-Acetamido-4-methylphenyl acetate,1TMS,isomer #1 | CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C | 1760.1 | Standard non polar | 33892256 | 2-Acetamido-4-methylphenyl acetate,1TMS,isomer #1 | CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C | 2187.8 | Standard polar | 33892256 | 2-Acetamido-4-methylphenyl acetate,1TBDMS,isomer #1 | CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C | 1878.8 | Semi standard non polar | 33892256 | 2-Acetamido-4-methylphenyl acetate,1TBDMS,isomer #1 | CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C | 1953.4 | Standard non polar | 33892256 | 2-Acetamido-4-methylphenyl acetate,1TBDMS,isomer #1 | CC(=O)OC1=CC=C(C)C=C1N(C(C)=O)[Si](C)(C)C(C)(C)C | 2316.7 | 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-Acetamido-4-methylphenyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-02ml-2900000000-72309acfbe3afb33652c | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetamido-4-methylphenyl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Acetamido-4-methylphenyl acetate 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-Acetamido-4-methylphenyl acetate 10V, Positive-QTOF | splash10-0aos-0950000000-d9d69a0b4959dcb6736c | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Positive-QTOF | splash10-05mk-0900000000-de4e3687431b27709724 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Positive-QTOF | splash10-0ab9-2900000000-3e52b5ca416fb8d2b318 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 10V, Negative-QTOF | splash10-0bt9-1890000000-8e62ee2a0e55a4269674 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Negative-QTOF | splash10-08fr-2920000000-503d2c258fa42f199c6b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Negative-QTOF | splash10-0abc-9600000000-5f53185b5042c1c9b1f0 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 10V, Positive-QTOF | splash10-0a4i-0190000000-83c5489394eee2e6a9a7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Positive-QTOF | splash10-05fr-0920000000-b371f1a77f8a92195fc7 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Positive-QTOF | splash10-05fr-3900000000-1f1b6b7efa06bdf156fb | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 10V, Negative-QTOF | splash10-08fr-0960000000-93149ce7c0a2490b2973 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 20V, Negative-QTOF | splash10-0229-0900000000-342a5115f70552765e0a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Acetamido-4-methylphenyl acetate 40V, Negative-QTOF | splash10-00dl-6900000000-bb0611bb8d0d42e48b28 | 2021-09-24 | 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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