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Phenethylvalerat
Pentanoic acid, 2-phenylethyl ester · phenethyl valerate · PHENYLETHYL-VALERATE · Phenethyl pentanoate · 2-Phenethyl valerate · 2-PHENYLETHYLVALERATE · B-PHENYLETHYL VALERATE · 2-phenylethyl pentanoate
Identifikatoren & physikalische Daten
| CAS No. | 13756-20-2 |
|---|---|
| Summenformel | C13H18O2 |
| Durchschnittliche Molmasse | 206,28 g/mol |
| Monoisotopische Masse | 206,13067982 g/mol |
| SMILES | CCCCC(=O)OCCc1ccccc1 |
| InChIKey | PDGPIBIURNPBSE-UHFFFAOYSA-N |
| PubChem CID | 81964 |
| ChEBI | CHEBI:87323 |
| EC No. | 231-246-9 |
| DTXSID | DTXSID9064712 |
| Lokaler Name | Phenethylvalerat |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 171 |
| Duftstoffe | Fragrance Ingredient (2-Phenylethyl valerate) -> IFRA transparency List |
| Aromastoffe | EU Flavoring substances |
| Siedepunkt | 268.00 °C. @ 760.00 mm Hg268℃[at 101 325 Pa] |
| Dichte | 0.98[at 20℃] |
| Dampfdruck | 0.398Pa at 25℃ |
| Geruch | at 100.00 %. fruity rose leaf |
| Geruchsart | floral |
| Löslichkeit | 14.26mg/L at 25℃ |
| LogP (Verteilungskoeffizient) | 4.04 at 25℃ |
| EPA chemische Informationen | Pentanoic acid, 2-phenylethyl ester (7460-74-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | Not Classified |
|---|---|
| Regulatorische Informationen | Chemical: Pentanoic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Cease Manufacture Update: 24-11-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21108Pentanoic acid, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Pentanoic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Verwenden
Phenethyl valerate finds use in floral and floralherbaceous fragrance compositions, e.g. Narcisse and Jasmin, and as a modifier for the lower esters in other floral types, including Rose. It is a supporting material in "Tabac" notes with certain types of Oakmoss, Coumarin derivatives or Liatris absolute, iso-Butyl quinoline, etc.