Record Information |
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Version | 1.0 |
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Created at | 2023-06-09 20:02:28 UTC |
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Updated at | 2024-05-13 01:10:27 UTC |
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NP-MRD ID | NP0331683 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | 2,6 Dihydroxyacetophenone |
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Description | 2',6'-Dihydroxyacetophenone, also known as 1-(2,6-dihydroxyphenyl)-ethanone or 2-acetyl-resorcinol, 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',6'-Dihydroxyacetophenone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 |
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Synonyms | Value | Source |
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26-Dihydroxy acetophenone | HMDB | 2'6'-Dihydroxyacetophenone | HMDB | 26-Dihydroxyacetophenone | HMDB | 1-(2,6-Dihydroxyphenyl)-ethanone | HMDB | 1-(2,6-Dihydroxyphenyl)ethanone | HMDB | 1-(2,6-Dihydroxyphenyl)ethanone, 9ci | HMDB | 2',6'-Dihydroxy-acetophenone | HMDB | 2, 6-Dihydroxyacetophenone | HMDB | 2,6-Dihydroxyacetophenone | HMDB | 2-Acetyl-1,3-benzenediol | HMDB | 2-Acetyl-1,3-dihydroxybenzene | HMDB | 2-Acetyl-resorcinol | HMDB | 2-Acetylresorcinol | HMDB | Acetophenone, 2',6'-dihydroxy- (8ci) | HMDB | Acetyl-2,6-dihydroxybenzene | HMDB | Ethanone, 1-(2,6-dihydroxyphenyl)- (9ci) | HMDB | gamma-Resacetophenone | HMDB | Laquo gammaraquo -resacetophenone | HMDB | Dihydroxyacetophenone | MeSH |
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Chemical Formula | C8H8O3 |
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Average Mass | 152.1473 Da |
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Monoisotopic Mass | 152.04734 Da |
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IUPAC Name | 1-(2,6-dihydroxyphenyl)ethan-1-one |
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Traditional Name | 1-(2,6-dihydroxyphenyl)ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=C(O)C=CC=C1O |
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InChI Identifier | InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3 |
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InChI Key | YPTJKHVBDCRKNF-UHFFFAOYSA-N |
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Experimental Spectra |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Not Available | Not Available | 2024-05-11 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, CD3OD, experimental) | ztmnb@umsystem.edu | Not Available | Not Available | 2024-05-11 | View Spectrum |
| Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Spectrum Type | Description | Depositor Email | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 1H NMR Spectrum (1D, 600.133705802, CD3OD, simulated) | ztmnb@umsystem.edu | Sumner lab, University of Missouri | Zach Tretter | 2024-05-11 | View Spectrum |
| Species |
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Species of Origin | Not Available |
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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
- Acetophenone
- Aryl alkyl ketone
- Resorcinol
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Monocyclic benzene moiety
- Vinylogous acid
- Organic oxide
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental 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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Predicted Properties | |
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