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Phenethyl hexanoate
Hexanoic acid, 2-phenylethyl ester · PHENETHYL HEXANOATE · 2-PHENYLETHYL CAPROATE · 2-Phenethyl hexanoate · PHENYLETHYL CAPROATE · FEMA 3221 · PHENETHYL CAPROATE · PHENYL ETHYL HEXANOATE
Identifikatoren & physikalische Daten
| CAS No. | 6290-37-5 |
|---|---|
| Summenformel | C14H20O2 |
| Durchschnittliche Molmasse | 220,31 g/mol |
| Monoisotopische Masse | 220,14632988 g/mol |
| SMILES | CCCCCC(=O)OCCc1ccccc1 |
| InChIKey | BUYNWUMUDHPPDS-UHFFFAOYSA-N |
| PubChem CID | 61384 |
| ChEMBL | CHEMBL3185758 |
| EC No. | 228-538-3 |
| DTXSID | DTXSID5047584 |
Chemische & physikalische Eigenschaften
| XLogP | 4,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 183 |
| Duftstoffe | Fragrance Ingredient (Phenethyl hexanoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.969-0.9800.971 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oilsMiscible at room temperature (in ethanol) |
| Siedepunkt | 263 °C144-146 °C(Press: 2 Torr) |
| Brechungsindex | 1.480-1.488n20/D 1.486(lit.) |
| Physical Description | Colourless oily liquidfruity-green, rosy, fresh pineapple-like, banana-like odour |
| FEMA | 3221 | PHENETHYL HEXANOATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store at room temperature |
| Geruch | at 100.00 %. sweet honey floral waxy woody sweaty green banana pineapple |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 995 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3 |
| InChIKey | BUYNWUMUDHPPDS-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)OCCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 4.42 |
| EPA chemische Informationen | 2-Phenylethyl hexanoate (6290-37-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (91 of 91) of all reports.Not ClassifiedAggregated GHS information provided per 91 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Hexanoic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Hexanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Hexanoic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in Burley tobacco, yellow passion fruit, blue cheese, beer, cognac, malt whiskey, cider, sherry, white wine, red wine, botrytised wine, rum, apple brandy, grape brandy, lamb’s lettuce and sea buckthorn.
Verwenden
Phenethyl hexanoate is used in flavor compositions as a modifier in Banana, Pineapple, Strawberry, Peach, and other imitation flavors. The concentration is usually about 2 to 8 ppm in the finished product, but the title ester is not included in the American G. R.A.S. list and it can therefore not be used in food flavors in the U.S.A.