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4-Phenylbuttersure
4-PHENYLBUTANOIC ACID · PHENYLBUTYRIC ACID · Benzenebutanoic acid · Buphenyl · Benzenebutyric acid · PHENYLBUTYRIC-4 ACID · NSC 295 · 4-benzene acid
Identifikatoren & physikalische Daten
| CAS No. | 1821-12-1 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | O=C(O)CCCc1ccccc1 |
| InChIKey | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
| PubChem CID | 4775 |
| ChEMBL | CHEMBL1469 |
| ChEBI | CHEBI:41500 |
| EC No. | 217-341-8 |
| DTXSID | DTXSID2037631 |
| Lokaler Name | 4-Phenylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 137 |
| Stoffklassen | Other Classes -> Organic AcidsIndustrial compound |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| LogP (Verteilungskoeffizient) | 2.422.32 |
| Löslichkeit | 18 mg/mL5.3g/l. Almost insoluble in water, soluble in alcohol and oils5.3 g/L at 40 ºC |
| Siedepunkt | 290.00 °C. @ 760.00 mm Hg165 °C10 mm Hg(lit.) |
| Schmelzpunkt | 47 - 49 °C49-51 °C(lit.) |
| Dampfdruck | 0.000664 [mmHg] |
| Physical Description | White or off-white powder[Alfa Aesar MSDS]Solid |
| Dichte | 1.0326 (rough estimate) |
| Brechungsindex | 1.5405 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 4.76(at 25℃) |
| Farbe | White to slightly yellow |
| BRN | 638180 |
| InChI | 1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) |
| InChIKey | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.420 |
| CAS Datenbank | 1821-12-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Phenylbutanoic acid(1821-12-1) |
| EPA chemische Informationen | 4-Phenylbutyric acid (1821-12-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (83.3%): 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 12 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 15-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16079Benzenebutanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Butyric acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (83.3%) |
| Hepatotoxicity | While the urea cycle disorders are caused by deficiencies of hepatic enzymes responsible for the elimination of nitrogen, patients generally present with hyperammonemia without other features or biochemical evidence of hepatic injury. Thus, serum aminotransferase, alkaline phosphatase and bilirubin levels are generally normal or only mildly elevated. Newborns presenting with hyperammonemia may have hepatomegaly but other, non-urea cycle, liver function is normal as is hepatic histology. Phenylbutyrate can help to lower ammonia levels acutely and manage to keep them in the normal or near normal range, but generally does not affect other liver functions. In open label studies, a small proportion of patients (particularly with ornithine transcarbamylase [OTC] deficiency) have had ALT or AST elevations, but these have generally been attributed to the underlying condition or its complications. Phenylbutyrate has not been linked to instances of clinically apparent liver injury with jaundice. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Herstellung & Synthese
synthetische
4-phenylbutyric acid is obtained by the reaction of benzene with butyrolactone in the presence of aluminum chloride, followed by neutralization with base.Synthesis of 4-phenylbutyric acid