HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(4-Hydroxyphenyl)-2-butanon
4-(4-HYDROXYPHENYL)BUTAN-2-ONE · 4-(4-HYDROXYPHENYL)-2-BUTANONE · Frambinone · OXYPHENYLON · FEMA 2588 · Rheosmin · 4-(P-HYDROXYPHENYL)-2-BUTANONE · 4-(4-Hydroxyphenyl)-2-butanone 5471-51-2
Identifikatoren & physikalische Daten
| CAS No. | 5471-51-2 |
|---|---|
| Summenformel | C10H12O2 |
| Durchschnittliche Molmasse | 164,2 g/mol |
| Monoisotopische Masse | 164,08372962 g/mol |
| SMILES | CC(=O)CCc1ccc(O)cc1 |
| InChIKey | NJGBTKGETPDVIK-UHFFFAOYSA-N |
| PubChem CID | 21648 |
| ChEMBL | CHEMBL105912 |
| ChEBI | CHEBI:68656 |
| EC No. | 226-806-4 |
| DTXSID | DTXSID5044495 |
| Lokaler Name | 4-(4-Hydroxyphenyl)-2-butanon |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 146 |
| Schmelzpunkt | 81-85 °C (lit.) |
| Siedepunkt | 200°C |
| Dichte | 1.0326 (rough estimate) |
| Dampfdruck | 40Pa at 25℃ |
| Brechungsindex | 1.5250 (estimate) |
| FEMA | 2588 | 4-(P-HYDROXYPHENYL)-2-BUTANONE |
| Lagerbedingungen | under inert gas (argon) |
| Löslichkeit | 95% ethanol: soluble50mg/mL, clear to slightly hazy, colorless to faint yellow or tanInsoluble in water. |
| pKa (Säurekonstante) | 9.99±0.15(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 10.00 % in dipropylene glycol. sweet berry jam raspberry ripe floral |
| Geruchsart | berry |
| Biologische Quelle | synthetic |
| JECFA Number | 728 |
| BRN | 776080 |
| Henry-Konstante | 1.8×104 mol/(m3Pa) at 25℃, HSDB (2015) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMINGFRAGRANCESKIN CONDITIONING |
| InChI | 1S/C10H12O2/c1-8(11)2-3-9-4-6-10(12)7-5-9/h4-7,12H,2-3H2,1H3 |
| InChIKey | NJGBTKGETPDVIK-UHFFFAOYSA-N |
| SMILES | CC(=O)CCc1ccc(O)cc1 |
| LogP (Verteilungskoeffizient) | 0.935-1.33 at 20℃ |
| CAS Datenbank | 5471-51-2(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butanone, 4-(4-hydroxyphenyl)-(5471-51-2) |
| EPA chemische Informationen | 2-Butanone, 4-(4-hydroxyphenyl)- (5471-51-2) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 2 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145011 |
| RTECS-Nr. | EL8925000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 5471-51-2(Hazardous Substances Data) |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Beschreibung
4-(p-Hydroxyphenyl)-2-butanone has a sweet, fruity, raspberry preserves odor. May be prepared by catalytic hydrogenation of phydroxy-benzylidene acetone in the presence of platinum black in ether or methanol or in the presence of palladium absorbed on charcoal.
Occurrence
Reported found European cranberry, raspberry, blackberry, loganberry and sea buckthorn (Hippophae rhamnoides L.).
Verwenden
Intermediates of Liquid Crystals