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 17:50:52 UTC |
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Update Date | 2023-02-21 17:22:32 UTC |
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HMDB ID | HMDB0032628 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Aminoacetophenone |
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Description | 2-Aminoacetophenone belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 2-Aminoacetophenone is found, on average, in the highest concentration within beer. 2-Aminoacetophenone has also been detected, but not quantified in, several different foods, such as taco, tortilla chip, corns (Zea mays), tortilla, and breakfast cereal. This could make 2-aminoacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Aminoacetophenone. |
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Structure | InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 |
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Synonyms | Value | Source |
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2-amino-1-Phenyl-ethanone | HMDB | 2-amino-1-Phenylethan-1-one | HMDB | 2-amino-1-Phenylethanone | HMDB | 2-amino-1-Phenylethanone, 9ci | HMDB | alpha-Aminoacetophenone | HMDB | alpha-Aminoactophenone | HMDB | alpha-Demethylcathinone | HMDB | Benzoylmethylamine | HMDB | Omega-aminoacetophenone | HMDB | Phenacylamine | HMDB | Phenomydrol | HMDB | Ortho-aminoacetophenone | MeSH | 2-Aminoacetophenone hydrochloride | MeSH | 2-Aminoacetophenone | MeSH | O-Aminoacetophenone | MeSH |
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Chemical Formula | C8H9NO |
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Average Molecular Weight | 135.1632 |
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Monoisotopic Molecular Weight | 135.068413915 |
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IUPAC Name | 2-amino-1-phenylethan-1-one |
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Traditional Name | phenacylamine |
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CAS Registry Number | 613-89-8 |
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SMILES | NCC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2 |
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InChI Key | HEQOJEGTZCTHCF-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Carbonyl compounds |
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Direct Parent | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Aryl alkyl ketone
- Benzoyl
- Benzenoid
- Monocyclic benzene moiety
- Alpha-aminoketone
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Primary amine
- Organonitrogen compound
- Primary aliphatic amine
- 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 | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 20 °C | 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 | Experimental Collision Cross Sections |
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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-Aminoacetophenone,1TMS,isomer #1 | C[Si](C)(C)NCC(=O)C1=CC=CC=C1 | 1501.8 | Semi standard non polar | 33892256 | 2-Aminoacetophenone,1TMS,isomer #1 | C[Si](C)(C)NCC(=O)C1=CC=CC=C1 | 1594.1 | Standard non polar | 33892256 | 2-Aminoacetophenone,2TMS,isomer #1 | C[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C | 1620.2 | Semi standard non polar | 33892256 | 2-Aminoacetophenone,2TMS,isomer #1 | C[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C | 1737.9 | Standard non polar | 33892256 | 2-Aminoacetophenone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(=O)C1=CC=CC=C1 | 1722.8 | Semi standard non polar | 33892256 | 2-Aminoacetophenone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)NCC(=O)C1=CC=CC=C1 | 1790.7 | Standard non polar | 33892256 | 2-Aminoacetophenone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2072.9 | Semi standard non polar | 33892256 | 2-Aminoacetophenone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C | 2131.1 | Standard non 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-Aminoacetophenone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a59-9600000000-a3b879f38e688b33b806 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminoacetophenone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Aminoacetophenone 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 - 2-Aminoacetophenone 35V, Positive-QTOF | splash10-00kf-9600000000-ea61c4ee78d82948857f | 2021-09-20 | HMDB team, MONA | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Positive-QTOF | splash10-000i-0900000000-4055cf6bf3741e64c2fb | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Positive-QTOF | splash10-052r-1900000000-fe8c028bf9148b221009 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Positive-QTOF | splash10-0a4i-9600000000-b639afdfc2da923d6cbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Negative-QTOF | splash10-001i-0900000000-8cc6da6ec2425d13e52e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Negative-QTOF | splash10-001i-2900000000-3e63348fbd9566cf2346 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Negative-QTOF | splash10-056r-9400000000-2b14519cce48d70bde99 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Negative-QTOF | splash10-001i-0900000000-4ede76c629e01553f4b6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Negative-QTOF | splash10-003r-3900000000-6268ed5e1d93a64e6991 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Negative-QTOF | splash10-004i-9300000000-3b53fb23ced97e90d223 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Positive-QTOF | splash10-00kr-0900000000-ce00ef7277b327ca8799 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Positive-QTOF | splash10-00kf-9600000000-fb3fcfa37bd29f6bf291 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Positive-QTOF | splash10-0fvl-9100000000-bc4e547476f737649cd2 | 2021-09-24 | 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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