Record Information |
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Version | 1.0 |
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Creation date | 2011-03-30 21:41:55 UTC |
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Update date | 2015-07-21 06:55:45 UTC |
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Primary ID | FDB021756 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Methyl levulinate |
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Description | Methyl levulinate belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Methyl levulinate is a caramellic tasting compound. Based on a literature review very few articles have been published on Methyl levulinate. |
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CAS Number | 624-45-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C6H10O3 |
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IUPAC name | methyl 4-oxopentanoate |
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InChI Identifier | InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 |
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InChI Key | UAGJVSRUFNSIHR-UHFFFAOYSA-N |
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Isomeric SMILES | COC(=O)CCC(C)=O |
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Average Molecular Weight | 130.143 |
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Monoisotopic Molecular Weight | 130.062994182 |
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Classification |
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Description | Belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Keto acids and derivatives |
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Sub Class | Gamma-keto acids and derivatives |
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Direct Parent | Gamma-keto acids and derivatives |
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Alternative Parents | |
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Substituents | - Gamma-keto acid
- Fatty acid methyl ester
- Fatty acid ester
- Fatty acyl
- Methyl ester
- Ketone
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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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GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-052b-9000000000-586bf3653d76af66925d | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-bb7c3071a74cb6e1f66a | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-820d538b4336c074ba52 | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-0007-9200000000-691ce72acd41e468f682 | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-052b-9000000000-586bf3653d76af66925d | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-bb7c3071a74cb6e1f66a | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-0006-9100000000-820d538b4336c074ba52 | Spectrum | GC-MS | Methyl levulinate, non-derivatized, GC-MS Spectrum | splash10-0007-9200000000-691ce72acd41e468f682 | Spectrum | Predicted GC-MS | Methyl levulinate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-a5e3492256d9057b1bd5 | Spectrum | Predicted GC-MS | Methyl levulinate, 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 | splash10-001j-8900000000-b07b7980c4c1666bc599 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01q9-9700000000-23b189cb24730f46cb7b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kai-9000000000-5fd6a242c7e3979be5b2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-5900000000-d3767472eafdb4be55b8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9700000000-8cea383ab923f84de0cc | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000w-9000000000-96b153df7720ef831600 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-9000000000-a402f567feda80d938cb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002g-9000000000-af6217f51c746dc5ebdf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9000000000-dddd75eee962691434dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-06z3-9100000000-ea58db95fe8a20a23054 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-14ff903aba73225f9177 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-6c214c00ddc82c2c1fe0 | 2021-09-23 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 62563 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 69354 |
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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 | HMDB41602 |
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CRC / DFC (Dictionary of Food Compounds) ID | CVR73-P:CVR79-V |
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EAFUS ID | Not Available |
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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 | rw1046941 |
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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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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 | |
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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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