Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:12:26 UTC |
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Update Date | 2023-02-21 17:28:26 UTC |
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HMDB ID | HMDB0040645 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone |
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Description | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 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. 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone has been detected, but not quantified in, fruits. This could make 3-hydroxy-1-(4-hydroxyphenyl)-1-propanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone. |
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Structure | InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2 |
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Synonyms | Value | Source |
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2-(Hydroxyethyl) 4-hydroxyphenyl ketone | HMDB | 2-(P-Hydroxybenzoyl)ethanol | HMDB | 3,4'-Dihydroxypropiophenone | HMDB | 4-(3-Hydroxypropionyl)phenol | HMDB |
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Chemical Formula | C9H10O3 |
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Average Molecular Weight | 166.1739 |
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Monoisotopic Molecular Weight | 166.062994186 |
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IUPAC Name | 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one |
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Traditional Name | 3-hydroxy-1-(4-hydroxyphenyl)propan-1-one |
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CAS Registry Number | 53170-93-7 |
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SMILES | OCCC(=O)C1=CC=C(O)C=C1 |
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InChI Identifier | InChI=1S/C9H10O3/c10-6-5-9(12)7-1-3-8(11)4-2-7/h1-4,10-11H,5-6H2 |
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InChI Key | LTEPZFZSPZASKJ-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
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Beta-hydroxy ketone
- Monocyclic benzene moiety
- Organic oxide
- Hydrocarbon derivative
- Primary alcohol
- Alcohol
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 142 - 143 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 511900 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone,1TMS,isomer #1 | C[Si](C)(C)OCCC(=O)C1=CC=C(O)C=C1 | 1814.9 | Semi standard non polar | 33892256 | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone,1TMS,isomer #2 | C[Si](C)(C)OC1=CC=C(C(=O)CCO)C=C1 | 1805.7 | Semi standard non polar | 33892256 | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone,2TMS,isomer #1 | C[Si](C)(C)OCCC(=O)C1=CC=C(O[Si](C)(C)C)C=C1 | 1881.8 | Semi standard non polar | 33892256 | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC(=O)C1=CC=C(O)C=C1 | 2065.4 | Semi standard non polar | 33892256 | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)CCO)C=C1 | 2047.4 | Semi standard non polar | 33892256 | 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OCCC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1 | 2357.3 | Semi 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 - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-1900000000-96e440669bc92c4a6f51 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone GC-MS (2 TMS) - 70eV, Positive | splash10-0006-6940000000-75aff25a7886b5e02d57 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 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 - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 10V, Positive-QTOF | splash10-00kb-0900000000-73a165b611591a044ae8 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 20V, Positive-QTOF | splash10-006t-1900000000-7f5ff902fbc4cbc0891c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 40V, Positive-QTOF | splash10-0adl-9600000000-6cfdfa8f42ef63d0b653 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 10V, Negative-QTOF | splash10-014i-0900000000-b340123c4cd5b7ee2ede | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 20V, Negative-QTOF | splash10-00ks-1900000000-4e8c77a9b30252e653e2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 40V, Negative-QTOF | splash10-0006-9600000000-6c19d2a0f74caaa655f2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 10V, Negative-QTOF | splash10-014u-2900000000-e3e300890068db32670c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 20V, Negative-QTOF | splash10-000f-9800000000-4d36bf327f1d01a78531 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 40V, Negative-QTOF | splash10-0006-9300000000-9fa9d7efe67e9aa51ab7 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 10V, Positive-QTOF | splash10-014i-0900000000-e0d20245f2f0351868aa | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 20V, Positive-QTOF | splash10-00dj-3900000000-9165516aeb55597fe771 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Hydroxy-1-(4-hydroxyphenyl)-1-propanone 40V, Positive-QTOF | splash10-05fr-8900000000-4d03c79c880c117e4c37 | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 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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