| Identification |
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| YMDB ID | YMDB01773 |
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| Name | Phenylethylacetate |
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| Species | Saccharomyces cerevisiae |
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| Strain | Brewer's yeast |
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| Description | Phenylethylacetate belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. Phenylethylacetate is a weakly acidic compound (based on its pKa). Phenylethylacetate may be a unique S. cerevisiae (yeast) metabolite. |
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| Structure | |
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| Synonyms | - -Phenethyl acetate
- -Phenylethyl acetate
- 2-Phenethyl acetate
- 2-Phenylethyl acetate
- Acetic acid beta-phenylethyl ester
- acetic acid, 2-phenylethyl ester
- Acetic acid, phenethyl ester
- Benzylcarbinyl acetate
- beta-Phenethyl acetate
- beta-Phenylethyl acetate
- Ethanol, 2-phenyl-, acetate
- Phenethyl acetate
- phenethyl alcohol, acetate
- Phenylethyl acetate
- Phenylethyl acetate-&beta
- Phenylethyl acetate-beta
- Phenylethylacetic acid
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| CAS number | 103-45-7 |
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| Weight | Average: 163.1931
Monoisotopic: 163.075904596 |
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| InChI Key | ZZEWMYILWXCRHZ-UHFFFAOYSA-M |
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| InChI | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/p-1 |
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| IUPAC Name | 3-phenylbutanoate |
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| Traditional IUPAC Name | β-phenylbutyrate |
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| Chemical Formula | C10H11O2 |
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| SMILES | CC(CC([O-])=O)C1=CC=CC=C1 |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
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| Kingdom | Organic compounds |
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| Super Class | Phenylpropanoids and polyketides |
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| Class | Phenylpropanoic acids |
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| Sub Class | Not Available |
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| Direct Parent | Phenylpropanoic acids |
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| Alternative Parents | |
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| Substituents | - 3-phenylpropanoic-acid
- Benzenoid
- Monocyclic benzene moiety
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Organic anion
- 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 | Liquid |
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| Charge | -1 |
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| Melting point | -31.1 °C |
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| Experimental Properties | | Property | Value | Reference |
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| Water Solubility | Not Available | PhysProp | | LogP | 2.30 [HANSCH,C ET AL. (1995)] | 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 | 31988 | | HMDB ID | Not Available | | Pubchem Compound ID | 17781096 | | Kegg ID | C12303 | | ChemSpider ID | 10613022 | | FOODB ID | Not Available | | Wikipedia ID | Not Available | | BioCyc ID | Not Available |
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