2,2'-[Oxybis(methylen)]bis[2-ethylpropan-1,3-diol]
DTMP · DI-TMP · DI(TRIMETHYLOLPROPANE) · Ditrimethylol · Einecs 245-509-0 · Di(trimethylolpropane)>Bis(trihydroxymethyl)propane · 3,3,4-trimethyl-1,2-dioxetane · Perstorp Di-Trimethylolpropane
![Molekülstruktur von 2,2'-[Oxybis(methylen)]bis[2-ethylpropan-1,3-diol]](/img/chemical/90038.png)
Identifikatoren & physikalische Daten
| CAS No. | 23235-61-2 |
|---|---|
| Summenformel | C12H26O5 |
| Durchschnittliche Molmasse | 250,33 g/mol |
| Monoisotopische Masse | 250,17802393 g/mol |
| SMILES | CCC(CO)(CO)COCC(CC)(CO)CO |
| InChIKey | WMYINDVYGQKYMI-UHFFFAOYSA-N |
| PubChem CID | 90038 |
| ChEMBL | CHEMBL3188200 |
| EC No. | 245-509-0 |
| DTXSID | DTXSID9044879 |
| Lokaler Name | 2,2'-[Oxybis(methylen)]bis[2-ethylpropan-1,3-diol] |
Chemische & physikalische Eigenschaften
| XLogP | -0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 90,2 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 10 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 167 |
| Physical Description | Dry PowderCBILiquid |
| Collision Cross Section | 159.6 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID9044879] |
| Schmelzpunkt | 108-111 °C(lit.) |
| Siedepunkt | 215 °C4 mm Hg(lit.) |
| Dichte | 1.0187 (rough estimate) |
| Dampfdruck | 0Pa at 25℃ |
| Brechungsindex | 1.4560 (estimate) |
| Lagerbedingungen | Store at room temperature |
| Löslichkeit | soluble in Methanol21g/L at 20℃ |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 13.90±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 1860782 |
| InChI | 1S/C12H26O5/c1-3-11(5-13,6-14)9-17-10-12(4-2,7-15)8-16/h13-16H,3-10H2,1-2H3 |
| InChIKey | WMYINDVYGQKYMI-UHFFFAOYSA-N |
| SMILES | CCC(CO)(CO)COCC(CC)(CO)CO |
| LogP (Verteilungskoeffizient) | 0.88 at 25℃ |
| EPA chemische Informationen | 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-ethyl- (23235-61-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (272 of 272) of all reports.Not ClassifiedAggregated GHS information provided per 272 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-ethyl-1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-ethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-ethyl- 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: 17-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/19131,3-Propanediol, 2,2'-[oxybis(methylene)]bis[2-ethyl-: 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 | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29094990 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Di(trimethylol propane), Di-TMP, 2,2-[oxybis(methylene)]-bis(2-ethyl)-1,3-propanediol is a colorless and crystalline substance (mp 112 – 114 ℃), only slightly soluble in water at ambient temperature (2.6 g/100 g at 25 ℃).It is a byproduct of 2-ethyl-2-hydroxymethyl-1,3-propanediol (TMP) production and can be isolated from the residue of the TMP distillation step. Newer investigations show that ditrimethylolpropane can be prepared in high yield and selectivity by the reaction of TMP, formaldehyde, and 2-ethylacrolein.
Verwenden
Di(trimethylolpropane) can be used for the synthesis of lipase catalyzed hyperbranched polymers. It can also be used in the formation of biodegradable polymers for drug delivery applications.