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Ethyl-3-methylvalerat
FEMA 3679 · Fema no. 3679 · Einecs 227-524-4 · FEMA NUMBER 3679 · ETHYL 3-METHYLVALERATE · ETHYL 3-METHYLPENTANOATE · Ethyl3-Methylvalerate>Ethyl 3-methylpentanonate · Ethyl beta-methylvalerate
Identifikatoren & physikalische Daten
| CAS No. | 5870-68-8 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCOC(=O)CC(C)CC |
| InChIKey | TXAWGHYFBQBVNK-UHFFFAOYSA-N |
| PubChem CID | 560255 |
| ChEBI | CHEBI:179931 |
| EC No. | 227-524-4 |
| DTXSID | DTXSID00863637 |
| Lokaler Name | Ethyl-3-methylvalerat |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 99,4 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.866-0.873 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | (in ethanol) |
| Siedepunkt | 155.00 to 156.00 °C. @ 760.00 mm Hg159 °C158-159°C |
| Brechungsindex | 1.405-1.4121.4070 |
| Physical Description | colourless liquid |
| FEMA | 3679 | ETHYL 3-METHYLPENTANOATE |
| Flammpunkt | 75°C/50mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. pineapple fruity |
| Geruchsart | fruity |
| JECFA Number | 215 |
| LogP (Verteilungskoeffizient) | 2.65 |
| CAS Datenbank | 5870-68-8(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanoic acid, 3-methyl-, ethyl ester(5870-68-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 94 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanoic acid, 3-methyl-, ethyl esterPentanoic acid, 3-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| UN-Transportnummer | 3272 |
| Zollcode | 2915.90.5050 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 16 |
| Gefahrenklasse | 3 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Occurrence
Reported found in cheese, melon, plumcot, cashew apple (Anacardium occidentale), palm fruit (Borassus aethiopium), custard apple (Annona atemoya) and Chinese quince.