Identification |
---|
YMDB ID | YMDB01425 |
---|
Name | ethyl 3-hydroxybutanoate |
---|
Species | Saccharomyces cerevisiae |
---|
Strain | Brewer's yeast |
---|
Description | Ethyl (±)-3-hydroxybutyrate, also known as ethyl b-hydroxybutyric acid, belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. Based on a literature review very few articles have been published on Ethyl (±)-3-hydroxybutyrate. |
---|
Structure | |
---|
Synonyms | - Butanoic acid, 3-hydroxy-, ethyl ester
- Butyric acid, 3-hydroxy-, ethyl ester
- CH3CH(OH)CH2C(O)OC2H5
- dl-beta-Hydroxy-n-butyric acid ethyl ester
- Ethyl 3-hydroxybutyrate
- Ethyl beta-hydroxybutyrate
- Ethyl dl-3-hydroxybutyrate
- Ethyl-dl-beta-hydroxy n-butyrate
- Ethyl b-hydroxybutyrate
- Ethyl b-hydroxybutyric acid
- Ethyl beta-hydroxybutyric acid
- Ethyl β-hydroxybutyrate
- Ethyl β-hydroxybutyric acid
- Ethyl (±)-3-hydroxybutyric acid
- FEMA 3428
- Ethyl 3-hydroxybutyric acid
- (S)-Ethyl 3-hydroxybutyrate
- (R)-Ethyl 3-hydroxybutyrate
|
---|
CAS number | 5405-41-4 |
---|
Weight | Average: 132.1577 Monoisotopic: 132.07864425 |
---|
InChI Key | OMSUIQOIVADKIM-UHFFFAOYSA-N |
---|
InChI | InChI=1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3 |
---|
IUPAC Name | ethyl 3-hydroxybutanoate |
---|
Traditional IUPAC Name | ethyl 3-hydroxybutanoate |
---|
Chemical Formula | C6H12O3 |
---|
SMILES | [H]OC([H])(C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H] |
---|
Chemical Taxonomy |
---|
Description | belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic acids and derivatives |
---|
Class | Hydroxy acids and derivatives |
---|
Sub Class | Beta hydroxy acids and derivatives |
---|
Direct Parent | Beta hydroxy acids and derivatives |
---|
Alternative Parents | |
---|
Substituents | - Fatty acid ester
- Beta-hydroxy acid
- Fatty acyl
- Secondary 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
|
---|
Molecular Framework | Aliphatic acyclic compounds |
---|
External Descriptors | |
---|
Physical Properties |
---|
State | Solid |
---|
Charge | 0 |
---|
Melting point | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Water Solubility | Not Available | PhysProp | LogP | Not Available | PhysProp |
|
---|
Predicted Properties | |
---|
Biological Properties |
---|
Cellular Locations | |
---|
Organoleptic Properties | Not Available |
---|
SMPDB Pathways | Not Available |
---|
KEGG Pathways | Not Available |
---|
SMPDB Reactions | Not Available |
---|
KEGG Reactions | Not Available |
---|
Concentrations |
---|
Intracellular Concentrations | Not Available |
---|
Extracellular Concentrations | Not Available |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0079-9100000000-2cfa78e1dd2a78c6c2bf | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0079-9100000000-2cfa78e1dd2a78c6c2bf | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-056v-9000000000-14ac82ba5f2fa0560c9b | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-01ei-9800000000-87a106098a2fa722c6e9 | 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 | splash10-014i-3900000000-821e1d58f00dc134bc41 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-9400000000-6acb5f514fae0d85b0ef | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-d91a0f109a961f30b130 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001r-8900000000-325a24d608d0e012af42 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9300000000-7f99ffb2ccdae5cb99fd | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4u-9000000000-01dee6fc7aae342f2cd4 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014s-9300000000-a3022f712b79ae845136 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9000000000-5c2e49dd5c0a75ce8a0c | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0007-9000000000-1f8d547cae4e101d9c42 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001a-9200000000-77ff4602f5c0979f4de2 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052o-9000000000-6baceb257f6b1a134c52 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-066u-9000000000-e3acf6e8dfc5bb17bce3 | 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 |
|
---|
References |
---|
References: | - Antonelli, A., Castellari, L., Zambonelli, C., Carnacini, A. (1999). "Yeast influence on volatile composition of wines." J Agric Food Chem 47:1139-1144.10552428
- Patel, S., Shibamoto, T. (2002). "Effect of different strains of Saccharomyces cerevisiae on production of volatiles in Napa Gamay wine and Petite Sirah wine." J Agric Food Chem 50:5649-5653.12236692
|
---|
Synthesis Reference: | Not Available |
---|
External Links: | |
---|