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Tributylcitrat
Citroflex 4 · BUTYL CITRATE · TRI-N-BUTYL CITRATE · nsc8491 · citroflex4 · Citroflex 4C · Tributylcitrat · N-BUTYLCITRATE
Identifikatoren & physikalische Daten
| CAS No. | 77-94-1 |
|---|---|
| Summenformel | C18H32O7 |
| Durchschnittliche Molmasse | 360,4 g/mol |
| Monoisotopische Masse | 360,21480336 g/mol |
| SMILES | CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC |
| InChIKey | ZFOZVQLOBQUTQQ-UHFFFAOYSA-N |
| PubChem CID | 6507 |
| ChEMBL | CHEMBL2107619 |
| ChEBI | CHEBI:176825 |
| EC No. | 201-071-2 |
| DTXSID | DTXSID5051442 |
| Lokaler Name | Tributylcitrat |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 99,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 17 |
| Schwere Atome | 25 |
| Formalladung | 0 |
| Komplexität | 382 |
| Stoffklassen | Other Classes -> Esters, Other |
| Polymers | Plastics -> PlasticisersPlastics -> PURPVC (soft) |
| Kosmetika | Cosmetic ingredients (Tributyl Citrate) -> CIR (Cosmetic Ingredient Review)Film formingSolventPlasticiser |
| Plasticizers | Plasticizer |
| Dichte | 1.05 @25 °C1.043 g/mL at 20 °C (lit.) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| Physical Description | LiquidColorless or light yellow odorless liquid[Merck Index] |
| Collision Cross Section | 202.7 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID5051442] |
| Schmelzpunkt | ≥300 °C(lit.) |
| Siedepunkt | 234 °C (17 mmHg) |
| Pour Point | -62 |
| Brechungsindex | n20/D 1.445 |
| Flammpunkt | 300 °C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Miscible with acetone, ethanol, and vegetable oilpractically insoluble in water. |
| pKa (Säurekonstante) | 11.30±0.29(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear |
| Geruch | odorless |
| Merck | 14,1564 |
| BRN | 1806072 |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENTPLASTICISERFILM FORMING |
| InChI | 1S/C18H32O7/c1-4-7-10-23-15(19)13-18(22,17(21)25-12-9-6-3)14-16(20)24-11-8-5-2/h22H,4-14H2,1-3H3 |
| InChIKey | ZFOZVQLOBQUTQQ-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC |
| LogP (Verteilungskoeffizient) | 4.324 (est) |
| CAS Datenbank | 77-94-1(CAS DataBase Reference) |
| NIST chemische Informationen | Butyl citrate(77-94-1) |
| EPA chemische Informationen | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester (77-94-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 68.4% (255 of 373) of all reports.DangerH318 (27.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)Aggregated GHS information provided per 373 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-tributyl 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)Status: Active Update: 03-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/59561,2,3-Propanetricarboxylic acid, 2-hydroxy-, tributyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | No adverse effects observed in 6-8-week oral study of rats at doses up to 20,000 mg/kg/day[ToxPlanet: EC: CSTEE] Causes somnolence and vascular changes in intraperitoneal lethal-dose studies of mice (LD50 = 2,900 mg/kg)[RTECS] May cause irritation[Acros Organics MSDS] |
| Hazard Classes and Categories | Eye Dam. 1 (27.9%) |
| Protective Action Criteria (PAC) | 0.88 [ppm]9.7 [ppm]43 [ppm] |
| 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) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29181500 |
| RTECS-Nr. | TZ8608000 |
| R-Sätze (R) | 25 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 26-36/37/39-45-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Tributyl Citrate, is a non-phthalate plasticizer, that can be used for the preparation of resins. It can also used for the synthesis of Acetyl Tributyl Cirate, a valuable biodegradable plasticizer of low toxicity, found in nail polish and other cosmetics.