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Ethyl-4-oxovalerat
ETHYL 4-OXOPENTANOATE · ELA · Ethyl laevulinate · FEMA 2442 · Ethyl ketovalerate · ETHYL 4-OXOVALERATE · 4-oxo-pentanoicaciethylester · Pentanoicacid,4-oxo-,ethylester
Identifikatoren & physikalische Daten
| CAS No. | 539-88-8 |
|---|---|
| Summenformel | C7H12O3 |
| Durchschnittliche Molmasse | 144,17 g/mol |
| Monoisotopische Masse | 144,07864424 g/mol |
| SMILES | CCOC(=O)CCC(C)=O |
| InChIKey | GMEONFUTDYJSNV-UHFFFAOYSA-N |
| PubChem CID | 10883 |
| ChEMBL | CHEMBL3182933 |
| ChEBI | CHEBI:169371 |
| EC No. | 208-728-2 |
| DTXSID | DTXSID8047058 |
| Lokaler Name | Ethyl-4-oxovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 129 |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Ethyl levulinate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.009-1.0141.016 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in water and alcohol1 ml in 1 ml 95% alcohol (in ethanol)H2O: freely solubleSoluble in water. |
| Siedepunkt | 93.00 to 94.00 °C. @ 18.00 mm Hg93-94 °C (18 mm Hg)105 °C (24 mm Hg)93-94 °C/18 mmHg (lit.) |
| Schmelzpunkt | < 25 °C<25 °C |
| Brechungsindex | 1.420-1.425n20/D 1.422(lit.) |
| Physical Description | Solidcolourless to pale yellow liquid with apple odour |
| Dampfdruck | 11Pa at 25℃ |
| FEMA | 2442 | ETHYL LEVULINATE |
| Flammpunkt | 195 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear yellow |
| Wichte | 1.01 |
| Geruch | at 100.00 %. sweet fruity floral berry green pineapple rhubarb |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Merck | 14,3819 |
| JECFA Number | 607 |
| BRN | 507641 |
| Dielektrizitätskonstante | 12.0(21℃) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING - EMOLLIENTPERFUMINGSOLVENT |
| InChI | 1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 |
| InChIKey | GMEONFUTDYJSNV-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCC(C)=O |
| LogP (Verteilungskoeffizient) | 0.324 at 20℃ |
| Oberflächenspannung | 33.25mN/m at 293.15K |
| CAS Datenbank | 539-88-8(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanoic acid, 4-oxo-, ethyl ester(539-88-8) |
| EPA chemische Informationen | Pentanoic acid, 4-oxo-, ethyl ester (539-88-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 90% (1583 of 1758) of all reports.Not ClassifiedAggregated GHS information provided per 1758 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanoic acid, 4-oxo-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/23920Ethyl levulinate: Does not have an individual approval but may be used under an appropriate group standard |
| EPA Safer Chemical | Chemical: Ethyl levulinate |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| RTECS-Nr. | OI1700000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Occurrence
Reported found in white bread, roasted onion, wheat bread, cognac, malt whiskey, grape wines, cocoa, bilberry wine, Bourbon vanilla and cherimoya (Annona cheremolia Mill.).
Verwenden
Ethyl levulinate is used to develop a preparative HPLC method to preserve wine aromas and isolates fruity characteristics of red wine aroma extracts
Herstellung & Synthese
synthetische
Usually obtained by direct esterification of levulinic acid with ethanol and H2SO4 in benzene or in toluene; also in the presence of HCI in ethanol; other methods starting from glucose, fructose and others are of less importance.