HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-3-hexanoate
ethyl hex-3-enoate · ETHYL TRANS-3-HEXENOATE · FEMA 3342 · Fema no. 3342 · Einecs 219-257-7 · ETHYL 3 HEXANOATE · ETHYL 3-HEXENOATE · ETHYL T3 HEXENOATE
Identifikatoren & physikalische Daten
| CAS No. | 2396-83-0 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | CCC=CCC(=O)OCC |
| InChIKey | VTSFIPHRNAESED-UHFFFAOYSA-N |
| PubChem CID | 61312 |
| DTXSID | DTXSID2062377 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 116 |
| Schmelzpunkt | -65.52°C (estimate) |
| Siedepunkt | 63-64 °C12 mm Hg(lit.) |
| Dichte | 0.896 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.426(lit.) |
| FEMA | 3342 | ETHYL 3-HEXENOATE |
| Flammpunkt | 139 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Geruch | at 100.00 %. fruity pineapple green tart candy metallic tropical rhubarb weedy cheesy |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 335 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h5-6H,3-4,7H2,1-2H3/b6-5+ |
| InChIKey | VTSFIPHRNAESED-AATRIKPKSA-N |
| SMILES | [H]\C(CC)=C(\[H])CC(=O)OCC |
| LogP (Verteilungskoeffizient) | 2.59 |
| CAS Datenbank | 2396-83-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3-Hexenoic acid, ethyl ester(2396-83-0) |
| EPA chemische Informationen | 3-Hexenoic acid, ethyl ester (2396-83-0) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3272 3/PG 3 |
| Zollcode | 29161900 |
| R-Sätze (R) | 36/37/38-10 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-24/25 |
| Gefahrenklasse | 3Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Occurrence
Reported found in pineapple, melon, beer, passion fruit juice, quince, plumcot, prickly pear and kiwifruit.
Herstellung & Synthese
synthetische
From3-hexenoic acid and dicyclohexylcarbodimide; by fungalfermentation (20°C) of 3-hexenoic acid using Saccharomyces cerevisiae; from trialkylboranes and ethyl-4-bromocrotonate in the presence of 2,6-di-tert-butyl-phenoxide; by pyrolysis of acetates.