HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Phenylbutyrsaeure
3-Phenylbutanoic acid · 3-Phenylbutyrsaeure · RARECHEM AL BE 0683 · 3-Phenylbutyric acid · (/-)-3-PHENYLBUTYRIC ACID · 3-PHENYLBUTYRIC ACID 99% · BETA-PHENYL-N-BUTYRIC ACID · (+/-)-3-phenylbutyric acid
Identifikatoren & physikalische Daten
| CAS No. | 4593-90-2 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CC(CC(=O)O)c1ccccc1 |
| InChIKey | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
| PubChem CID | 20724 |
| ChEMBL | CHEMBL2205242 |
| ChEBI | CHEBI:166657 |
| EC No. | 224-987-4 |
| DTXSID | DTXSID10863421 |
| Lokaler Name | 3-Phenylbutyrsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| LogP (Verteilungskoeffizient) | 2.18 |
| Schmelzpunkt | 39 - 37 °C35-38 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 170-172 °C20 mm Hg(lit.) |
| Dichte | 1.515 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.5160 (estimate) |
| Flammpunkt | 77 °F |
| Lagerbedingungen | Store at -20°C |
| pKa (Säurekonstante) | 4.67±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to off-white |
| Löslichkeit | 9.254g/L(30 ºC) |
| BRN | 2044322 |
| InChI | InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChIKey | ZZEWMYILWXCRHZ-UHFFFAOYSA-N |
| SMILES | C1(=CC=CC=C1)C(C)CC(=O)O |
| CAS Datenbank | 4593-90-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 34 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 1325 |
| Zollcode | 2916399090 |
| R-Sätze (R) | 36/37/38-10 |
| Gefahrensymbole | Xi,F |
| Sicherheitshinweise (S) | 22-24/25-36-26-16 |
| Gefahrenklasse | 4.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Phenylbutyric acid is used to isolate Rhodococcus rhodochrous PB1 from compost soil.