HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Hydroxyvalerophenon
4-HYDROXYVALEROPHENONE · p-Valerylphenol · 4-VALERYL-PHENOL · 4-PENTANOYLPHENOL · 4'- hydroxyketone · 4-Hydroxyvaleropheno · 4'-hydroxy-pentanone · Hydroxyvalerophenone
Identifikatoren & physikalische Daten
| CAS No. | 2589-71-1 |
|---|---|
| Summenformel | C11H14O2 |
| Durchschnittliche Molmasse | 178,23 g/mol |
| Monoisotopische Masse | 178,09937969 g/mol |
| SMILES | CCCCC(=O)c1ccc(O)cc1 |
| InChIKey | ZKCJJGOOPOIZTE-UHFFFAOYSA-N |
| PubChem CID | 75766 |
| ChEMBL | CHEMBL441370 |
| EC No. | 219-978-7 |
| DTXSID | DTXSID6062541 |
| Lokaler Name | p-Hydroxyvalerophenon |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 157 |
| Schmelzpunkt | 62-65 °C |
| Siedepunkt | 182-183 °C/3 mmHg(lit.) |
| Dichte | 1.0292 (rough estimate) |
| Brechungsindex | 1.5390 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 8.13±0.15(Predicted) |
| Farbe | White to Orange to Green |
| InChI | InChI=1S/C11H14O2/c1-2-3-4-11(13)9-5-7-10(12)8-6-9/h5-8,12H,2-4H2,1H3 |
| InChIKey | ZKCJJGOOPOIZTE-UHFFFAOYSA-N |
| SMILES | C(C1=CC=C(O)C=C1)(=O)CCCC |
| CAS Datenbank | 2589-71-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Pentanone, 1-(4-hydroxyphenyl)-(2589-71-1) |
| EPA chemische Informationen | 1-Pentanone, 1-(4-hydroxyphenyl)- (2589-71-1) |
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 39 reports by companies from 2 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25-37/39-26 |
Anwendungen & Verwendung
Verwenden
4'-Hydroxyvalerophenone is an organic intermediate and pharmaceutical intermediate for the preparation of acylphenoxyacetic acid compounds.
Herstellung & Synthese
synthetische
4'-Hydroxyvalerophenone is synthesized from phenol and valeryl chloride. It is a raw material intermediate for liquid crystals.