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Trimethylcitrat
METHYL CITRATE · 2,3-propanetricarboxylicacid,2-hydroxy-trimethylester · NSC 75824 · Trimethyl citrate · Citric acid trimethyl · Trimethyl Citrate >Maropitant Citrate/Bas · Trimethyl citrate >=98.0% · CITRIC ACID TRIMETHYL ESTER
Identifikatoren & physikalische Daten
| CAS No. | 1587-20-8 |
|---|---|
| Summenformel | C9H14O7 |
| Durchschnittliche Molmasse | 234,2 g/mol |
| Monoisotopische Masse | 234,07395279 g/mol |
| SMILES | COC(=O)CC(O)(CC(=O)OC)C(=O)OC |
| InChIKey | HDDLVZWGOPWKFW-UHFFFAOYSA-N |
| PubChem CID | 74112 |
| ChEMBL | CHEMBL455514 |
| EC No. | 216-449-2 |
| DTXSID | DTXSID2061804 |
| Lokaler Name | Trimethylcitrat |
Chemische & physikalische Eigenschaften
| XLogP | -1 |
|---|---|
| Polarare Oberfläche (TPSA) | 99,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 266 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 75-78 °C |
| Siedepunkt | 176 16mm |
| Dichte | 1.3363 (rough estimate) |
| Dampfdruck | 1.3hPa at 20℃ |
| Brechungsindex | 1.4455 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)53.2g/L at 20℃ |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 10.43±0.29(Predicted) |
| Farbe | White to Off-White |
| Geruch | at 100.00 %. ethereal fruity |
| Geruchsart | ethereal |
| BRN | 1796169 |
| InChI | 1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3 |
| InChIKey | HDDLVZWGOPWKFW-UHFFFAOYSA-N |
| SMILES | COC(=O)CC(O)(CC(=O)OC)C(=O)OC |
| LogP (Verteilungskoeffizient) | 0.7 at 20℃ |
| CAS Datenbank | 1587-20-8(CAS DataBase Reference) |
| EPA chemische Informationen | 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester (1587-20-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.Not ClassifiedAggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | REACH registered substance: Trimethyl citrate (EC: 216-449-2)1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181500 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Trimethyl Citrate is a reagent used in the preparation of citrate-ciprofloxacin conjugates which has antibacterial activity.
Herstellung & Synthese
synthetische
Trimethyl citrate is produced by direct esterification of Citric acid with Methanol using the old-fashioned method with 3% sulfuric acid and reflux to complete the esterification.