Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:33 UTC |
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Update date | 2018-05-28 23:23:18 UTC |
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Primary ID | FDB009393 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (+/-)-Ethyl 2-hydroxy-2-methylbutyrate |
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Description | (+/-)-Ethyl 2-hydroxy-2-methylbutyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on (+/-)-Ethyl 2-hydroxy-2-methylbutyrate. |
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CAS Number | 77-70-3 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C7H14O3 |
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IUPAC name | ethyl 2-hydroxy-2-methylbutanoate |
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InChI Identifier | InChI=1S/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3 |
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InChI Key | KIYWRWLZHQZKKD-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC(=O)C(C)(O)CC |
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Average Molecular Weight | 146.1843 |
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Monoisotopic Molecular Weight | 146.094294314 |
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Classification |
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Description | Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Fatty Acyls |
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Sub Class | Fatty acid esters |
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Direct Parent | Fatty acid esters |
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Alternative Parents | |
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Substituents | - Fatty acid ester
- Tertiary alcohol
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Alcohol
- 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 | Route of exposure: Source: Biological location: |
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Process | Naturally occurring process: |
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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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Predicted GC-MS | (+/-)-Ethyl 2-hydroxy-2-methylbutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-00di-9000000000-8dd8260e9a370d6972c1 | Spectrum | Predicted GC-MS | (+/-)-Ethyl 2-hydroxy-2-methylbutyrate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-5900000000-9b79de02b976703ef61f | Spectrum | Predicted GC-MS | (+/-)-Ethyl 2-hydroxy-2-methylbutyrate, 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 | splash10-0002-1900000000-f482183144bb01e53b89 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fba-9600000000-4401d6e3de5216608c8f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pir-9000000000-f3978e33515afcdc009b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-4900000000-76a1f4a752a614bde6c6 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-006t-9500000000-f8a063b33decdda91fa8 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-05fr-9000000000-aafd6ca9d1b8107ed736 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9200000000-f6aa5dc70fe5cc55c871 | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-ae82af5a5103e426f1fb | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-1ea58d5a361481465a4f | 2021-09-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00kb-9600000000-2d32736502960e800cd1 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00ke-9400000000-ff1ca3847b0b15d441b7 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0604-9000000000-d34b42291d1df46612aa | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 91747 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 101536 |
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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 | HMDB32269 |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | 1228 |
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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 | rw1470051 |
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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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