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Phenethyl-3-methylbut-2-enoat
FEMA 2869 · PHENYLETHYL-SENECIOATE · 2-Phenethyl senecioate · phenethyl 3-methylbut-2-enoate · 2-PHENYLETHYL-3-METHYLCROTANOATE · 2-phenylethyl 3-methylbut-2-enoate · Phenylethyl beta,beta-dimethylacrylate · 3-methyl-2-butenoicaci2-phenylethylester
Identifikatoren & physikalische Daten
| CAS No. | 42078-65-9 |
|---|---|
| Summenformel | C13H16O2 |
| Durchschnittliche Molmasse | 204,26 g/mol |
| Monoisotopische Masse | 204,11502975 g/mol |
| SMILES | CC(C)=CC(=O)OCCc1ccccc1 |
| InChIKey | QTCRFFUEUAXZNW-UHFFFAOYSA-N |
| PubChem CID | 61997 |
| ChEBI | CHEBI:195939 |
| EC No. | 255-649-4 |
| DTXSID | DTXSID5068366 |
| Lokaler Name | Phenethyl-3-methylbut-2-enoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 221 |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.011-1.0191.012±0.06 g/cm3(Predicted) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oilsMiscible at room temperature (in ethanol)Practically insoluble in water, soluble in alcohol and oils. |
| Siedepunkt | 285.00 to 287.00 °C. @ 760.00 mm Hg285 °C306.3±21.0 °C(Predicted) |
| Brechungsindex | 1.514-1.520 |
| Physical Description | Colourless oily liquidmild, deep-sweet, herbaceous-winey, discreetly floral balsamic odour |
| FEMA | 2869 | PHENETHYL SENECIOATE |
| Aggregatzustand | oily liquid |
| Farbe | Colorless |
| Geruch | at 100.00 %. deep sweet herbal wine |
| Geruchsart | herbal |
| JECFA Number | 998 |
| LogP (Verteilungskoeffizient) | 4.06 |
| EPA chemische Informationen | 2-Butenoic acid, 3-methyl-, 2-phenylethyl ester (42078-65-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | Not Classified |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butenoic acid, 3-methyl-, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Butenoic acid, 3-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
Phenethyl senecioate finds use in flavor compositions as a modifier in various wine and Liqueur flavors, usually at concentrations equal to 5 ppm in the finished product. It acts partly as a fixative for the more volatile wine esters, partly as undertone of dried fruits, as a sweetener.
Herstellung & Synthese
synthetische
By esterification of phenethyl alcohol with 3-methylcrotonic acid.