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Ethylbenzoylacetat
ETHYL 3-OXO-3-PHENYLPROPANOATE · FEMA 2423 · ETHYL 3-OXO-3-PHENYLPROPIONATE · BENZOYLACETIC ACID ETHYL ESTER · AKOS 92622 · FEMA No. 2423 · AKOS BBS-00004233 · Ethylbenzoylacetat
Identifikatoren & physikalische Daten
| CAS No. | 94-02-0 |
|---|---|
| Summenformel | C11H12O3 |
| Durchschnittliche Molmasse | 192,21 g/mol |
| Monoisotopische Masse | 192,07864424 g/mol |
| SMILES | CCOC(=O)CC(=O)c1ccccc1 |
| InChIKey | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
| PubChem CID | 7170 |
| ChEMBL | CHEMBL3182719 |
| ChEBI | CHEBI:173927 |
| EC No. | 202-295-3 |
| DTXSID | DTXSID4047094 |
| Lokaler Name | Ethylbenzoylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 205 |
| Stoffklassen | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Ethyl benzoylacetate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.87 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.107-1.1201.11 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol)alcohol: miscible |
| Siedepunkt | 265.00 to 270.00 °C. @ 760.00 mm Hg147 °C (11 mm Hg)265-270 °C (lit.) |
| Schmelzpunkt | < 0 °C<0 °C |
| Brechungsindex | 1.524-1.533n20/D 1.52(lit.) |
| Physical Description | Liquid with a pleasant odorTurns yellow from light and air[Merck Index] Colorless or yellow liquid[Alfa Aesar MSDS]colourless to light yellow liquid with a brandy-like, woody, cherry, phenolic odour |
| Dampfdichte | 6.6 (vs air) |
| Dampfdruck | 1 hPa (108 °C) |
| FEMA | 2423 | ETHYL BENZOYLACETATE |
| Flammpunkt | 147 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 9.85±0.23(Predicted) |
| Farbe | Brown |
| Geruch | at 100.00 %. fruity cherry naphthyl hawthorn cumin phenolic almond spicy woody maraschino cherry |
| Geruchsart | fruity |
| Merck | 14,3767 |
| JECFA Number | 834 |
| BRN | 389944 |
| Dielektrizitätskonstante | 12.8(20℃) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
| InChIKey | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CC(=O)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 1.87 |
| CAS Datenbank | 94-02-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethyl benzoylacetate(94-02-0) |
| EPA chemische Informationen | Benzenepropanoic acid, .beta.-oxo-, ethyl ester (94-02-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 98.2% (107 of 109) of all reports.Not ClassifiedAggregated GHS information provided per 109 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenepropanoic acid, .beta.-oxo-, ethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 19-04-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33015Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzenepropanoic acid, .beta.-oxo-, ethyl ester: Environment tier I assessment |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] May cause irritation[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| RTECS-Nr. | AF4878000 |
| Toxizität | LD50 orally in Rabbit: > 5000 mg/kg |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 375 °C DIN 51794 |
Anwendungen & Verwendung
Verwenden
Ethyl benzoylacetate (Best) is used as intermediate for different organic synthesis. Product Data Sheet
Herstellung & Synthese
synthetische
By condensation of ethyl benzoate with ethyl acetate (via Claisen condensation) using sodium ethoxide; another method also known.