Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:45 UTC |
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Update date | 2019-11-26 03:14:00 UTC |
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Primary ID | FDB016964 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 4-Acetyl-2-methylpyrimidine |
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Description | 4-Acetyl-2-methylpyrimidine belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 4-Acetyl-2-methylpyrimidine is a burnt and meaty tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-2-methylpyrimidine. |
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CAS Number | 67860-38-2 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(2-Methyl-4-pyrimidinyl)-ethanone | HMDB | 1-(2-Methyl-4-pyrimidinyl)ethanone | HMDB | 1-(2-Methyl-4-pyrimidinyl)ethanone, 9ci | HMDB | 2-Methyl-4-acetylpyrimidine | HMDB | FEMA 3654 | HMDB | 1-(2-Methyl-4-pyrimidinyl)ethanone, 9CI | db_source | Ethanone, 1-(2-methyl-4-pyrimidinyl)- | biospider |
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Predicted Properties | |
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Chemical Formula | C7H8N2O |
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IUPAC name | 1-(2-methylpyrimidin-4-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C7H8N2O/c1-5(10)7-3-4-8-6(2)9-7/h3-4H,1-2H3 |
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InChI Key | ZADBZWAGUOHTAB-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=NC(C)=NC=C1 |
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Average Molecular Weight | 136.1512 |
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Monoisotopic Molecular Weight | 136.063662888 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl 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 | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Pyrimidine
- Heteroaromatic compound
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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: Biological role: |
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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 61.75%; H 5.92%; N 20.57%; O 11.75% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp10 85-90° | 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 | d204 1.1 | DFC |
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Refractive Index | n20D 1.5039 | DFC |
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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 | 4-Acetyl-2-methylpyrimidine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-1cf2efd77dfd19b4f469 | Spectrum | Predicted GC-MS | 4-Acetyl-2-methylpyrimidine, 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 | splash10-000i-0900000000-765454afc70969db2071 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-4900000000-1334477373a011c605a6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9400000000-c1a7bec6ad4b7e57a3e0 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-266b0deacaf73b4bdc0a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-4900000000-679c6a3ba203d10e44ed | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-c1c57828d82b5521719c | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-2900000000-dc8416873fcb99be32c9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9200000000-5d9305bfa4cee9912d5f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9100000000-6f4a4ef08958b0058266 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-1900000000-a25646ff3baae7374e0f | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000f-9500000000-8a592cb8d18162cf7dac | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00mo-9000000000-314dc67bc080ba4408e8 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 4515085 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 5362572 |
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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 | HMDB37819 |
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CRC / DFC (Dictionary of Food Compounds) ID | KVP13-X:KVP13-X |
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EAFUS ID | 47 |
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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 | rw1037271 |
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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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burnt |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| meaty |
- 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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