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Identification |
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YMDB ID | YMDB01353 |
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Name | Ethyl 2-methyl butanoate |
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Species | Saccharomyces cerevisiae |
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Strain | Brewer's yeast |
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Description | Ethyl 2-methylbutyrate, also known as ethyl α-methylbutyric acid, 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 significant number of articles have been published on Ethyl 2-methylbutyrate. |
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Structure | |
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Synonyms | - 2-Methylbutanoic acid ethyl ester
- Butanoic acid, 2-methyl-, ethyl ester
- Butyric acid, 2-methyl-, ethyl ester
- Ethyl 2-methylbutanoate
- Ethyl 2-methylbutyrate
- Ethyl alpha-methylbutyrate
- 2-Methylbutanoate ethyl ester
- Butanoate, 2-methyl-, ethyl ester
- Butyrate, 2-methyl-, ethyl ester
- Ethyl 2-methylbutanoic acid
- Ethyl a-methylbutyrate
- Ethyl a-methylbutyric acid
- Ethyl alpha-methylbutyric acid
- Ethyl α-methylbutyrate
- Ethyl α-methylbutyric acid
- Ethyl 2-methylbutyric acid
- 2-Methyl-ethyl ester(.+-.)-butanoic acid
- 2-Methyl-ethyl ester(.+/-.)-butanoic acid
- Butyric acid, 2-methyl-, ethyl ester (8ci)
- Ethyl 2-methyl butyrate
- Ethyl alpha -methylbutyrate
- FEMA 2443
- Ethyl 2-methyl-butanoic acid
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CAS number | 7452-79-1 |
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Weight | Average: 130.1849 Monoisotopic: 130.099379692 |
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InChI Key | HCRBXQFHJMCTLF-UHFFFAOYSA-N |
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InChI | InChI=1S/C7H14O2/c1-4-6(3)7(8)9-5-2/h6H,4-5H2,1-3H3 |
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IUPAC Name | ethyl 2-methylbutanoate |
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Traditional IUPAC Name | ethyl 2-methylbutanoate |
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Chemical Formula | C7H14O2 |
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SMILES | CCOC(=O)C(C)CC |
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Chemical Taxonomy |
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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
- 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 | |
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Physical Properties |
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State | Not Available |
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Charge | 0 |
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Melting point | Not Available |
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Experimental Properties | Property | Value | Reference |
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Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations | |
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Organoleptic Properties | Not Available |
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SMPDB Pathways | Not Available |
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KEGG Pathways | Not Available |
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SMPDB Reactions | Not Available |
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KEGG Reactions | Not Available |
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Concentrations |
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Intracellular Concentrations | Not Available |
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Extracellular Concentrations | Not Available |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0pdi-9200000000-bdeaf3cfa63daefe3b19 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9100000000-c67ce7d1e083ae180d47 | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-3900000000-1f771d5f122d8509ac26 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053i-9300000000-9d896e54b70902ce1a56 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-929834da4bfe99de3b57 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-2900000000-71f2b191506baa048335 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9800000000-ea2d1545369149cc6c65 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100000000-ea16ca910e6ea9fbf53f | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-1900000000-c83f92da456b78baea0e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fba-9800000000-cc057d042e5f608aaa5a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9100000000-93094248cf7d4c3b50b8 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052r-9100000000-88ec4256d75360c1f963 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-9000000000-cd986aae045be0820fb7 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-88b9f9e582718680dd72 | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer |
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References |
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References: | - Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
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Synthesis Reference: | Not Available |
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External Links: | Resource | Link |
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CHEBI ID | 88452 | HMDB ID | HMDB0033745 | Pubchem Compound ID | 7945 | Kegg ID | Not Available | ChemSpider ID | 22453 | FOODB ID | FDB011877 | Wikipedia ID | Not Available | BioCyc ID | Not Available |
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