Phenethylcinnamat
PHENYLETHYL CINNAMATE · FEMA 2863 · PHENETHYL CINNAMATE · Phenylethylcinnamat · 2-Phenethyl cinnamate · Phenethyl cinnamate99% · 2-phenylethyl cinnamate · beta-phenethylcinnamate
Identifikatoren & physikalische Daten
| CAS No. | 103-53-7 |
|---|---|
| Summenformel | C17H16O2 |
| Durchschnittliche Molmasse | 252,31 g/mol |
| Monoisotopische Masse | 252,11502975 g/mol |
| SMILES | O=C(C=Cc1ccccc1)OCCc1ccccc1 |
| InChIKey | MJQVZIANGRDJBT-UHFFFAOYSA-N |
| PubChem CID | 7659 |
| ChEMBL | CHEMBL3184894 |
| DTXSID | DTXSID1047605 |
| Lokaler Name | Phenethylcinnamat |
Chemische & physikalische Eigenschaften
| XLogP | 4,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 284 |
| Schmelzpunkt | 54-56 °C(lit.) |
| Siedepunkt | 355.49°C (rough estimate) |
| Dichte | 1.0832 (rough estimate) |
| Dampfdruck | 0Pa at 20℃ |
| Brechungsindex | 1.5700 (estimate) |
| FEMA | 2863 | PHENETHYL CINNAMATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Insoluble in water, slightly soluble in cold alcohol, soluble in hot alcohol and oils.523μg/L at 20℃ |
| Aggregatzustand | crystals or amorphous powder |
| Farbe | White |
| Geruch | at 100.00 %. rich heavy balsam rose foliage |
| Geruchsart | balsamic |
| Biologische Quelle | synthetic |
| JECFA Number | 671 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ |
| InChIKey | MJQVZIANGRDJBT-VAWYXSNFSA-N |
| SMILES | O=C(OCCc1ccccc1)\C=C\c2ccccc2 |
| LogP (Verteilungskoeffizient) | 4.4 at 35℃ |
| CAS Datenbank | 103-53-7(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester(103-53-7) |
| EPA chemische Informationen | 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester (103-53-7) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 2 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 38220090 |
| RTECS-Nr. | GE0405000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orl-rat: 5 g/kg FCTXAV 16,637,78 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Phenethyl cinnamate is used quite frequently in perfume compositions in spite of its poor volubility, which is hardly a problem at concentrations below 5%. As a background note and part of a fixative base, this material finds its way into Muguet, Rose, Lilac, Sweet Pea, Gardenia, Magnolia, Peony, Hyacinth and many types of Oriental fragrance. n flavors, traces are used for fixation of fruity-jam-like notes, e. g. in Plum, Prune, Cherry and various fruit complexes. The concentration will be about 0.1 to 3 ppm in the finished product.
Herstellung & Synthese
synthetische
From phenylethyl alcohol and methylcinnamate by alcohol interchange esterification.