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| Identification |
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| YMDB ID | YMDB01691 |
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| Name | Ethylvanillate |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | Ethylvanillate belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. Ethylvanillate is an extremely weak basic (essentially neutral) compound (based on its pKa). Ethylvanillate may be a unique S. cerevisiae (yeast) metabolite. |
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| Structure | |
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| Synonyms | - 3-Methoxy-4-hydroxybenzoic acid, ethyl ester
- 4-Hydroxy-3-methoxybenzoic acid ethyl ester
- Benzoic acid, 4-hydroxy-3-methoxy-, ethyl ester
- Ethyl 4-hydroxy-3-methoxybenzoate
- Ethyl vanillate
- m-Anisic acid, 4-hydroxy-, ethyl ester
- Vanillic acid, ethyl ester
- Ethylvanillic acid
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| CAS number | 617-05-0 |
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| Weight | Average: 196.1999
Monoisotopic: 196.073558872 |
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| InChI Key | ULKIVNGMBPJKRW-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H12O4/c1-3-6-7(10(12)13)4-5-8(11)9(6)14-2/h4-5,11H,3H2,1-2H3,(H,12,13) |
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| IUPAC Name | 2-ethyl-4-hydroxy-3-methoxybenzoic acid |
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| Traditional IUPAC Name | 2-ethyl-4-hydroxy-3-methoxybenzoic acid |
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| Chemical Formula | C10H12O4 |
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| SMILES | CCC1=C(OC)C(O)=CC=C1C(O)=O |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Benzene and substituted derivatives |
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| Sub Class | Benzoic acids and derivatives |
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| Direct Parent | M-methoxybenzoic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - M-methoxybenzoic acid or derivatives
- Hydroxybenzoic acid
- Methoxyphenol
- Benzoic acid
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- 1-hydroxy-2-unsubstituted benzenoid
- Alkyl aryl ether
- Phenol
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organic oxygen compound
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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| Physical Properties |
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| State | Solid |
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| Charge | 0 |
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| Melting point | 44 °C |
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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 | Not Available |
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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: | - Loscos, N., Hernandez-Orte, P., Cacho, J., Ferreira, V. (2007). "Release and formation of varietal aroma compounds during alcoholic fermentation from nonfloral grape odorless flavor precursors fractions." J Agric Food Chem 55:6674-6684.17616208
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| Synthesis Reference: | Not Available |
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| External Links: | | Resource | Link |
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| CHEBI ID | Not Available | | HMDB ID | Not Available | | Pubchem Compound ID | 18615902 | | Kegg ID | Not Available | | ChemSpider ID | 13923027 | | FOODB ID | Not Available | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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