2,2,4,4-Tetramethylcyclobutan-1,3-diol, isomerengemisch
CBDO · TMCD · 2,2,4,4-tetramethylcyclobutane-1,3-diol · 1,3-Cyclobutanediol, 2,2,4,4-tetraMethyl- · C8H16O2 · NSC 46473 · TIMTEC-BB SBB008546 · Tetramethylcyclobutanediol
Identifikatoren & physikalische Daten
| CAS No. | 2694-23-7 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CC1(C)C(O)C(C)(C)C1O |
| InChIKey | FQXGHZNSUOHCLO-UHFFFAOYSA-N |
| PubChem CID | 76382 |
| ChEMBL | CHEMBL3186932 |
| EC No. | 221-140-0 |
| DTXSID | DTXSID9044908 |
| Lokaler Name | 2,2,4,4-Tetramethylcyclobutan-1,3-diol, isomerengemisch |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 115 |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Physical Description | Other Solid |
| Schmelzpunkt | 126-129 °C(lit.) |
| Siedepunkt | 210-215 °C(lit.) |
| Dichte | 1.017 |
| Dampfdruck | 0.062Pa at 20℃ |
| Brechungsindex | 1.5100 (estimate) |
| Flammpunkt | 125 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | soluble in Methanol61g/L at 20℃ |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 14.67±0.70(Predicted) |
| Farbe | White to Almost white |
| InChI | 1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3 |
| InChIKey | FQXGHZNSUOHCLO-UHFFFAOYSA-N |
| SMILES | CC1(C)C(O)C(C)(C)C1O |
| LogP (Verteilungskoeffizient) | 1.6 at 22.6℃ |
| CAS Datenbank | 3010-96-6(CAS DataBase Reference) |
| EPA chemische Informationen | 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- (3010-96-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (25.9%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 158 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H228 (100%): Flammable solid [Danger Flammable solids] |
|---|---|
| Regulatorische Informationen | Regulation (EC) No 1935/2004 (amended)1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Cyclobutanediol, 2,2,4,4-tetramethyl- 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: 08-09-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/11147 |
| Hazard Classes and Categories | Flam. Sol. 1 (25.9%)Flam. Sol. 1 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1325 4.1/PG 2 |
| Zollcode | 29061990 |
| R-Sätze (R) | 11-36/37/38 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-26-36-7/9 |
| Gefahrenklasse | 4.1Eye Irrit. 2Flam. Sol. 1Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 4.1B - Flammable solid hazardous materials |
Anwendungen & Verwendung
Beschreibung
2,2,4,4-tetramethyl-1,3-cyclobutanediol (CBDO) is a cyclic aliphatic diol monomer which is used to synthesize high-performance functionalized polyester materials as the alternative to traditional polycarbonate (PC) containing the poisonous bisphenol A. Additionally, incorporating CBDO compounds into the polyesters significantly improves the glass transition temperature of the materials and enhances their shock resistance. It also endows the polyesters with improved transparency, higher impact strength, higher melt viscosity and better toughness. To date, the major synthesis route to prepare CBDO is hydrogenation of 2,2,4,4-tetramethyl-1,3-cyclobutanedione (CBDK) in a dihydrogen atmosphere[1].
Verwenden
2,2,4,4-Tetramethyl-1,3-cyclobutanediol was used in the preparation of Eastman Tritan copolyester.