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Diethylsuccinat
diethyl butanedioate · Clorius · ETHYL SUCCINATE · BUTANEDIOIC ACID DIETHYL ESTER · SUCCINIC ACID DIETHYL ESTER · FEMA 2377 · Diethyl ester of butanedioic acid · Diethylester kyseliny jantarove
Identifikatoren & physikalische Daten
| CAS No. | 123-25-1 |
|---|---|
| Summenformel | C8H14O4 |
| Durchschnittliche Molmasse | 174,19 g/mol |
| Monoisotopische Masse | 174,08920893 g/mol |
| SMILES | CCOC(=O)CCC(=O)OCC |
| InChIKey | DKMROQRQHGEIOW-UHFFFAOYSA-N |
| PubChem CID | 31249 |
| ChEMBL | CHEMBL369243 |
| ChEBI | CHEBI:169507 |
| EC No. | 204-612-0 |
| DTXSID | DTXSID2038732 |
| Lokaler Name | Diethylsuccinat |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 135 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| Kosmetika | Cosmetic ingredients (Diethyl Succinate) -> CIR (Cosmetic Ingredient Review)Emollient |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Diethyl succinate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 1.201.19 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.04 g/cm³1.031-1.0411.047 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 19.1 mg/mL at 25 °CSolubility in water, g/100ml at 25 °C: 0.21 mL in 50 mL watermiscible in alcohol, ether, oils(in ethanol)2.00g/lSlightly soluble in water. |
| Flammpunkt | 90 °C c.c.195 °F |
| Siedepunkt | 217.00 to 218.00 °C. @ 760.00 mm Hg217 °C216-218 °C217.7 °C @760 [mm Hg]218 °C (lit.) |
| Schmelzpunkt | -21 °C-20 °C (lit.) |
| Dampfdichte | 6 (vs air) |
| Dampfdruck | 1.33 hPa (55 °C) |
| FEMA | 2377 | DIETHYL SUCCINATE |
| Brechungsindex | n20/D 1.42(lit.) |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Geruch | at 100.00 %. mild fruity cooked apple ylang |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Merck | 14,8869 |
| JECFA Number | 617 |
| BRN | 907645 |
| Henry-Konstante | 1.9×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Dielektrizitätskonstante | 6.6(30℃) |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCESOLVENTSKIN CONDITIONING - EMOLLIENTPLASTICISER |
| InChI | 1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 |
| InChIKey | DKMROQRQHGEIOW-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCC(=O)OCC |
| LogP (Verteilungskoeffizient) | 1.4 at 40℃ |
| CAS Datenbank | 123-25-1(CAS DataBase Reference) |
| NIST chemische Informationen | Diethyl succinate(123-25-1) |
| EPA chemische Informationen | Butanedioic acid, 1,4-diethyl ester (123-25-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.5% (405 of 407) of all reports.Not ClassifiedAggregated GHS information provided per 407 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanedioic acid, diethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 19-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27981Diethyl succinate: Does not have an individual approval but may be used under an appropriate group standard |
| Brandgefahren | Combustible. |
| Gefahrenübersicht | A mild skin and eye irritant[RTECS] Carboxylesterase substrate. [ChemIDplus] A mild eye irritant[ICSC] Safe when used as a flavoring agent in food[JECFA] A mild irritant[Sigma-Aldrich MSDS] |
| EPA Safer Chemical | Chemical: Diethyl succinate |
| Chemical Dangers | On combustion, forms toxic gases. |
| Hazard Classes and Categories | Not Classified |
| Brandbekämpfung | Use dry powder, foam, carbon dioxide. |
| Erste-Hilfe-Maßnahmen | Fresh air, rest.Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. |
| Verschüttetes entsorgen | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Cover the spilled material with inert absorbent. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. |
| Inhalation Risk | No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Inhalation Prevention | Use ventilation. |
| Effects of Short Term Exposure | The substance is mildly irritating to the eyes. |
| Protective Action Criteria (PAC) | 26 [mg/m3]280 [mg/m3]1700 [mg/m3] |
| Toxizitätsübersicht | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| Signs and Symptoms | Redness. |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171990 |
| RTECS-Nr. | WM7400000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orally in Rabbit: 8530 mg/kg LD50 dermal Rat > 5000 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25-22-S24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in apple, raspberry, cognac, rum, whiskey, cider, sherry, plum brandy, apple brandy, grape brandy, cherry brandy, cocoa, arrack and red, white, port, strawberry and sparkling wines.
Verwenden
Diethyl succinate can be used as solvent; food flavoring agent; organic synthesis intermediate; gas chromatography stationary solution (maximum use temperature 60°C, solvent is ether). Alkyl succinates have been used as ashless dispersants and detergent additives for lubricating oils.
Verwenden
Diethyl Succinate is a diester molecule present naturally in plant and animal tissues. Used commonly in fragrances and food flavourings.
Herstellung & Synthese
synthetische
Diethyl succinate is synthesized by esterification of succinic acid and ethanol; by direct esterification of the acid in the presence of concentrated H2SO4 in benzene solution.