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Diethylsebacat
ETHYL SEBACATE · FEMA 2376 · NSC 8911 · bisoflexdes · Bisoflex DES · diethylsebate · Diethylsebacat · DIETHYL SEBACATE
Identifikatoren & physikalische Daten
| CAS No. | 110-40-7 |
|---|---|
| Summenformel | C14H26O4 |
| Durchschnittliche Molmasse | 258,35 g/mol |
| Monoisotopische Masse | 258,18310931 g/mol |
| SMILES | CCOC(=O)CCCCCCCCC(=O)OCC |
| InChIKey | ONKUXPIBXRRIDU-UHFFFAOYSA-N |
| PubChem CID | 8049 |
| ChEMBL | CHEMBL1884461 |
| ChEBI | CHEBI:172099 |
| EC No. | 203-764-5 |
| DTXSID | DTXSID0021915 |
| Lokaler Name | Diethylsebacat |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 52,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 13 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 202 |
| Stoffklassen | Other Classes -> Esters, Other |
| Kosmetika | Cosmetic ingredients (Diethyl Sebacate) -> CIR (Cosmetic Ingredient Review)Emollient |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Diethyl sebacate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.960-0.9650.963 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.08 mg/mL at 20 °Cmiscible in alcohol, ether, other organic solvents, most fixed oilsinsoluble in water(in ethanol)<0.1g/lslightly soluble |
| Siedepunkt | 302.00 to 305.00 °C. @ 760.00 mm Hg302 °C312 °C (lit.) |
| Schmelzpunkt | 5 °C1-2 °C (lit.) |
| Brechungsindex | 1.434-1.440n20/D 1.436(lit.) |
| Physical Description | Colorless to yellowish liquid[Merck Index] Clear colorless liquid[Sigma-Aldrich MSDS]colourless to yellow liquid with faint but pleasant winey-fruity odour resembling that of quince and melon |
| Dampfdruck | 0.018Pa at 25℃ |
| FEMA | 2376 | DIETHYL SEBACATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | liquid |
| Farbe | colorless to pale yellow |
| Geruch | mild melon fruity quince wine |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Merck | 14,8415 |
| JECFA Number | 624 |
| BRN | 1790779 |
| Henry-Konstante | 2.7×100 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008) |
| Dielektrizitätskonstante | 5.0(30℃) |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENTFRAGRANCESKIN CONDITIONINGPLASTICISERSKIN CONDITIONING - EMOLLIENT |
| InChI | 1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 |
| InChIKey | ONKUXPIBXRRIDU-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCCCCCCCC(=O)OCC |
| LogP (Verteilungskoeffizient) | 4.64 at 20℃ |
| CAS Datenbank | 110-40-7(CAS DataBase Reference) |
| NIST chemische Informationen | Decanedioic acid, diethyl ester(110-40-7) |
| EPA chemische Informationen | Decanedioic acid, diethyl ester (110-40-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.6% (38 of 1462) of reports.H411 (94.8%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1462 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Decanedioic acid, diethyl esterREACH registered substance: Diethyl sebacate (EC: 203-764-5)Decanedioic acid, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | A mild skin irritantCauses somnolence in oral lethal-dose studies of rats[RTECS] Causes contact dermatitis. [ChemIDplus] Safe when used as a flavoring agent in food[JECFA] A skin irritant[Sigma-Aldrich MSDS] |
| EPA Safer Chemical | Chemical: Diethyl sebacate |
| Hazard Classes and Categories | Aquatic Chronic 2 (94.8%) |
| Unerwünschte Wirkungen | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 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 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171390 |
| RTECS-Nr. | VS1180000 |
| R-Sätze (R) | 38 |
Anwendungen & Verwendung
Verwenden
Diethyl Sebacate is a flavoring agent that is a liquid, colorless to pale yellow in appearance with a slight odor. it is insoluble in water and miscible in alcohol, ether, and other organic solvents. it is obtained by chemical synthesis. it is also termed ethyl sebacate.
Herstellung & Synthese
synthetische
Diethyl sebacate is obtained by heating sebacic acid and ethanol in the presence of concentrated H2SO4 or other acid catalysts.