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Salicylsäure-ethylester
ETHYL SALICYLATE · FEMA 2458 · ETHYL 2-HYDROXYBENZOATE · Ethyl salicyclate · Mesotol · Salotan · salethyl · Sal Ethyl
Identifikatoren & physikalische Daten
| CAS No. | 118-61-6 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | CCOC(=O)c1ccccc1O |
| InChIKey | GYCKQBWUSACYIF-UHFFFAOYSA-N |
| PubChem CID | 8365 |
| ChEMBL | CHEMBL2251610 |
| ChEBI | CHEBI:88839 |
| EC No. | 204-265-5 |
| DTXSID | DTXSID1021958 |
| Lokaler Name | Salicylsäure-ethylester |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 156 |
| Stoffklassen | Other Classes -> Esters, Other |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Ethyl salicylate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.952.23 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.125-1.1311.131 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightly soluble in water, glycerolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)0.25g/l |
| Siedepunkt | 233.00 to 235.00 °C. @ 760.00 mm Hg234 °C234 °C (lit.) |
| Schmelzpunkt | 1.3 °C1 °C (lit.) |
| Brechungsindex | 1.518-1.525n20/D 1.522(lit.) |
| Physical Description | Clear colorless to very light yellow liquid with a pleasant odor like wintergreen[Merck Index] Colorless liquid[Alfa Aesar MSDS]colourless to pale yellow liquid with a spicy, anisic, wintergreen-like odour |
| Dampfdruck | 0.05 mm Hg ( 25 °C) |
| FEMA | 2458 | ETHYL SALICYLATE |
| Flammpunkt | 225 °F |
| Lagerbedingungen | Store below +30°C. |
| pKa (Säurekonstante) | 9.93±0.10(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to pale yellow |
| Geruch | at 100.00 %. sweet wintergreen mint floral spicy balsam |
| Geruchsart | minty |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1.1%(V) |
| Merck | 14,3850 |
| JECFA Number | 900 |
| BRN | 907659 |
| Dielektrizitätskonstante | 8.6(21℃) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3 |
| InChIKey | GYCKQBWUSACYIF-UHFFFAOYSA-N |
| SMILES | CCOC(=O)c1ccccc1O |
| LogP (Verteilungskoeffizient) | 3.07 at 21.9℃ |
| CAS Datenbank | 118-61-6(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 2-hydroxy-, ethyl ester(118-61-6) |
| EPA chemische Informationen | Ethyl salicylate (118-61-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1680 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 2-hydroxy-, ethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 23-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25212Ethyl salicylate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A moderate skin irritant[RTECS] Causes erythema after topical application as an aerosolfound in blood. [ChemIDplus] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritantHarmful by ingestion[Alfa Aesar MSDS] See Methyl salicylate and Phenyl salicylate. |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182390 |
| RTECS-Nr. | VO3000000 |
| R-Sätze (R) | 22-36/38-52/53 |
| Toxizität | LD50 orally in Rabbit: 1320 mg/kg LD50 dermal Rabbit > 5000 mg/kg |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Beschreibung
Ethyl 2-hydroxdybenzoate is also known as Ethyl salicylate, which a kind of ester formed through the condensation between salicylic acid and ethanol. It can be used as a perfumery, artificial essence flavoring agent and used in cosmetics. It can also be used as analgesics, anti-inflammatory and antipyretic agents.
Occurrence
Reported found in raspberry, tomato, currants, rum, whiskey, red wine, plum brandy, Cape gooseberry, Feijoa fruit, papaya and scotch.
Herstellung & Synthese
synthetische
Ethyl 2-hydroxybenzoate is prepared by esterification of salicylic acid with ethyl alcohol and concentrated H2SO4 at 100°C in the presence of aluminum sulfate; by heating to the boil an alkaline solution of salicylic acid and ethyl p-toluenesulfonate.