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Triethyl-O-acetylcitrat
ACETYL TRIETHYL CITRATE · ATEC · O-AcetyL · Triethyl 2-acetylcitrate · O-ACETYLCITRIC ACID TRIETHYL ESTER · triethyl 2-acetoxypropane-1,2,3-tricarboxylate · Uniplex 82 · Triethyl O
Identifikatoren & physikalische Daten
| CAS No. | 77-89-4 |
|---|---|
| Summenformel | C14H22O8 |
| Durchschnittliche Molmasse | 318,32 g/mol |
| Monoisotopische Masse | 318,13146766 g/mol |
| SMILES | CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC |
| InChIKey | WEAPVABOECTMGR-UHFFFAOYSA-N |
| PubChem CID | 6504 |
| ChEMBL | CHEMBL2105928 |
| EC No. | 201-066-5 |
| DTXSID | DTXSID5044576 |
| Lokaler Name | Triethyl-O-acetylcitrat |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 105 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 13 |
| Schwere Atome | 22 |
| Formalladung | 0 |
| Komplexität | 395 |
| Kosmetika | Cosmetic ingredients (Acetyl Triethyl Citrate) -> CIR (Cosmetic Ingredient Review)PlasticiserFilm forming |
| Duftstoffe | Fragrance Ingredient (Acetyl triethyl citrate) -> IFRA transparency List |
| Plasticizers | Plasticizers |
| Dichte | 1.135 @ 20°C1.136 g/mL at 25 °C (lit.) |
| Siedepunkt | 137 °C @760 [mm Hg]228-229 °C/100 mmHg (lit.) |
| Schmelzpunkt | -40 °C-42°C |
| Dampfdruck | 0.01 [mm Hg] @20 °C |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | Liquid |
| Collision Cross Section | 175.4 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID5044576]174.36 Ų [M+Na]+ |
| Pour Point | -42 |
| Brechungsindex | n20/D 1.439(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble 1 in 140 of watermiscible with acetone, ethanol, and propan-2-ol. |
| Aggregatzustand | Liquid |
| Farbe | Colourless |
| Geruch | odorless |
| BRN | 1804947 |
| Kosmetik-Inhaltsstoffe Funktionen | FILM FORMINGFRAGRANCEPLASTICISERPERFUMING |
| InChI | 1S/C14H22O8/c1-5-19-11(16)8-14(22-10(4)15,13(18)21-7-3)9-12(17)20-6-2/h5-9H2,1-4H3 |
| InChIKey | WEAPVABOECTMGR-UHFFFAOYSA-N |
| SMILES | O=C(OCC)C(CC(OCC)=O)(CC(OCC)=O)OC(C)=O |
| LogP (Verteilungskoeffizient) | 2.170 (est) |
| CAS Datenbank | 77-89-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1,2,3-Propanetricarboxylic acid, 2-acetoxy-, triethyl ester(77-89-4) |
| EPA chemische Informationen | 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester (77-89-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 12.9% (207 of 1604) of reports.WarningH317 (83.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1604 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, 1,2,3-triethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)REACH registered substance: Triethyl O-acetylcitrate (EC: 201-066-5)1,2,3-Propanetricarboxylic acid, 2-(acetyloxy)-, triethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Sens. 1 (83.3%) |
| Protective Action Criteria (PAC) | 21 [mg/m3]230 [mg/m3]1400 [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 |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918150000 |
| RTECS-Nr. | GE8225000 |
| Sicherheitshinweise (S) | 23-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
ATEC is produced by the reaction of citric acid triethyl ester with acetic acid anhydride. It is used as a solvent plasticizer for cellulose nitrate and cellulose acetate.