HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Ethyl-p-butylaminobenzoat
butyl benzocaine · TIMTEC-BB SBB000607 · Tetracaine Impurity 6 · ethyl p-butylaminobenzoate · 4-Ethyl-N-butylaminobenzoate · ETHYL 4-(BUTYLAMINO)BENZOATE · ETHYL 4-(N-BUTYLAMINO)BENZOATE · 4-(butylamino)-2-ethylbenzoate
Identifikatoren & physikalische Daten
| CAS No. | 94-32-6 |
|---|---|
| Summenformel | C13H19NO2 |
| Durchschnittliche Molmasse | 221,29 g/mol |
| Monoisotopische Masse | 221,14157885 g/mol |
| SMILES | CCCCNc1ccc(C(=O)OCC)cc1 |
| InChIKey | GTXRSQYDLPYYNW-UHFFFAOYSA-N |
| PubChem CID | 66746 |
| EC No. | 202-322-9 |
| DTXSID | DTXSID1059101 |
| Lokaler Name | Ethyl-p-butylaminobenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 38,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 198 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| Physical Description | Light yellow powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 68-70 °C (lit.) |
| Siedepunkt | 220 °C/2 mmHg (lit.) |
| Dichte | 1.0451 (rough estimate) |
| Brechungsindex | 1.5175 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.61±0.32(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C13H19NO2/c1-3-5-10-14-12-8-6-11(7-9-12)13(15)16-4-2/h6-9,14H,3-5,10H2,1-2H3 |
| InChIKey | GTXRSQYDLPYYNW-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C1=CC=C(NCCCC)C=C1 |
| CAS Datenbank | 94-32-6(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-(butylamino)-, ethyl ester (94-32-6) |
Sicherheit & Vorschriften
| Gefahrenübersicht | May cause irritationMay cause allergic reactions in sensitive individuals[Sigma-Aldrich MSDS] Search for (94-32-6[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results[PubMed] |
|---|---|
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224999 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Butylamino)benzoic Acid Ethyl Ester is an N-alkylated ester derivative of aminobenzoic acid. 4-(Butylamino)benzoic Acid Ethyl Ester is an impurity of Benzonatate (B204500).