| Identification |
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| YMDB ID | YMDB01412 |
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| Name | 2-methylbutyl octanoate |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | 2-methylbutyl octanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. 2-methylbutyl octanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. |
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| Structure | |
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| Synonyms | - 1-heptanecarboxylate
- caprylate
- n-caprylate
- n-octanoate
- n-octoate
- n-octylate
- octylate
- 2-Methylbutyl octanoic acid
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| CAS number | 105-37-3 |
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| Weight | Average: 214.3443
Monoisotopic: 214.193280076 |
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| InChI Key | XZLBJDGPIWDVIJ-UHFFFAOYSA-N |
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| InChI | InChI=1S/C13H26O2/c1-4-6-7-8-9-10-13(14)15-11-12(3)5-2/h12H,4-11H2,1-3H3 |
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| IUPAC Name | 2-methylbutyl octanoate |
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| Traditional IUPAC Name | 2-methylbutyl octanoate |
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| Chemical Formula | C13H26O2 |
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| SMILES | [H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H])C([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] |
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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 | Liquid |
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| Charge | 0 |
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| Melting point | -73.9 °C |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | 19.2 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] | PhysProp | | LogP | 1.21 [HANSCH,C ET AL. (1995)] | 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 | |
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| References |
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| References: | - Gallardo-Chacon, J. J., Vichi, S., Lopez-Tamames, E., Buxaderas, S. (2010). "Changes in the Sorption of Diverse Volatiles by Saccharomyces cerevisiae Lees during Sparkling Wine Aging." J Agric Food Chem :.21073195
- Jones, J. M., Nau, K., Geraghty, M. T., Erdmann, R., Gould, S. J. (1999). "Identification of peroxisomal acyl-CoA thioesterases in yeast and humans." J Biol Chem 274:9216-9223.10092594
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| Synthesis Reference: | Not Available |
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| External Links: | | Resource | Link |
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| CHEBI ID | 17272 | | HMDB ID | Not Available | | Pubchem Compound ID | 22212144 | | Kegg ID | Not Available | | ChemSpider ID | 462012 | | FOODB ID | Not Available | | Wikipedia | Ethyl_propionate | | BioCyc ID | Not Available |
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