Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:10 UTC |
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Update date | 2019-11-26 03:03:43 UTC |
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Primary ID | FDB010529 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | 2'-Hydroxy-5'-methylacetophenone |
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Description | 2'-Hydroxy-5'-methylacetophenone 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'-Hydroxy-5'-methylacetophenone is a sweet, floral, and heavy tasting compound. 2'-Hydroxy-5'-methylacetophenone has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 2'-hydroxy-5'-methylacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2'-Hydroxy-5'-methylacetophenone. |
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CAS Number | 1450-72-2 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(2-Hydroxy-5-methylphenyl)-ethanone | HMDB | 1-(2-Hydroxy-5-methylphenyl)ethanone | HMDB | 1-(2-Hydroxy-5-methylphenyl)ethanone, 9ci | HMDB | 1-Hydroxy-2-acetyl-4-methylbenzene | HMDB | 2'-Hydroxy-5'-methyl-acetophenone | HMDB | 2-Acetyl-4-methylphenol | HMDB | 2-Acetyl-P-cresol | HMDB | 2-Hydroxy-5-methylacetophenone | HMDB | Methyl 6-hydroxy-m-tolyl ketone | HMDB | O-Acetyl-P-cresol | HMDB | 1-(2-Hydroxy-5-methylphenyl)ethanone, 9CI | db_source | 2-Acetyl-p-cresol | db_source | Acetophenone, 2'-hydroxy-5'-methyl- | biospider | Ethanone, 1-(2-hydroxy-5-methylphenyl)- | biospider | O-acetyl-p-cresol | biospider |
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Predicted Properties | |
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Chemical Formula | C9H10O2 |
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IUPAC name | 1-(2-hydroxy-5-methylphenyl)ethan-1-one |
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InChI Identifier | InChI=1S/C9H10O2/c1-6-3-4-9(11)8(5-6)7(2)10/h3-5,11H,1-2H3 |
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InChI Key | YNPDFBFVMJNGKZ-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=C(O)C=CC(C)=C1 |
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Average Molecular Weight | 150.1745 |
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Monoisotopic Molecular Weight | 150.068079564 |
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Classification |
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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
- P-cresol
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- 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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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 71.98%; H 6.71%; O 21.31% | DFC |
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Melting Point | Mp 50° | DFC |
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Boiling Point | Bp20 120-125° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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Predicted GC-MS | 2-Acetyl-1-hydroxy-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0pc9-2900000000-e951f0957eb44bc9f313 | Spectrum | Predicted GC-MS | 2-Acetyl-1-hydroxy-4-methylbenzene, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0ab9-9760000000-43f0f53ae58ddd85aa91 | Spectrum | Predicted GC-MS | 2-Acetyl-1-hydroxy-4-methylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udi-0900000000-2bedbd136aa1bc56b658 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0udi-1900000000-20831b6c52d65cce7292 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kau-7900000000-07b8d20195dcd7ade99e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-75c3d53ce83ee89c3d91 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0900000000-5102a3f8aa849eb48034 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-5900000000-bc0c006306db2d57909d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0ue9-0900000000-1b7e40a5a029f99a026b | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a7l-6900000000-837d6f16e4f4e3de02dc | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9300000000-fb8d5f4815934be81adf | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0900000000-e0b12c10ffeec106d759 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-b8a70d97cc6153760dcc | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-053s-9700000000-a106c9acc126ee48d420 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 14340 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 15068 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32592 |
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CRC / DFC (Dictionary of Food Compounds) ID | FCD05-I:FCD05-I |
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EAFUS ID | 1755 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1158081 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| heavy |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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