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1-Phenylbutan-1,3-dion
1-PHENYL-1,3-BUTANEDIONE · 1-BENZOYLACETONE · 1-phenyl-butane-1,3-dione · 1,3-Butanedione, 1-phenyl- · AURORA 9175 · Benzoyl-aceton · BENZOYLACETONE · A-ACETYLHYPNONE
Identifikatoren & physikalische Daten
| CAS No. | 93-91-4 |
|---|---|
| Summenformel | C10H10O2 |
| Durchschnittliche Molmasse | 162,18 g/mol |
| Monoisotopische Masse | 162,06807956 g/mol |
| SMILES | CC(=O)CC(=O)c1ccccc1 |
| InChIKey | CVBUKMMMRLOKQR-UHFFFAOYSA-N |
| PubChem CID | 7166 |
| ChEMBL | CHEMBL3186793 |
| EC No. | 202-286-4 |
| DTXSID | DTXSID3021803 |
| Lokaler Name | 1-Phenylbutan-1,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 178 |
| Stoffklassen | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Yellow crystalline powder[Acros Organics MSDS] |
| Schmelzpunkt | 54-56 °C(lit.) |
| Siedepunkt | 260-262°C |
| Dichte | 1.09 g/mL at 25 °C(lit.) |
| Brechungsindex | 1.5678 (estimate) |
| Flammpunkt | 260-262°C |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 0.38g/l insoluble |
| pKa (Säurekonstante) | pK1: 8.23 (25°C) |
| Aggregatzustand | Crystalline Flakes or Crystalline Powder |
| Farbe | Yellow |
| Wichte | 1.09 |
| Geruch | at 100.00 %. acetophenone balsam woody dry opoponax vanilla |
| Geruchsart | balsamic |
| BRN | 742413 |
| Dielektrizitätskonstante | 3.8(20℃) |
| InChI | 1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3 |
| InChIKey | CVBUKMMMRLOKQR-UHFFFAOYSA-N |
| SMILES | CC(=O)CC(=O)c1ccccc1 |
| LogP (Verteilungskoeffizient) | 2.520 (est) |
| CAS Datenbank | 93-91-4(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3-Butanedione, 1-phenyl-(93-91-4) |
| EPA chemische Informationen | 1,3-Butanedione, 1-phenyl- (93-91-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 40% (2 of 5) of reports.WarningH315 (60%): 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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,3-Butanedione, 1-phenyl-1,3-Butanedione, 1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Oral lethal-dose (rat) >500 mg/kg[RTECS] May cause irritation[Acros Organics MSDS] See Acetophenone. |
| Hazard Classes and Categories | Skin Irrit. 2 (60%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29143900 |
| RTECS-Nr. | EK3540200 |
| Toxizität | LD orl-rat: >500 mg/kg NCNSA6 5,28,53 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Benzoylacetone has been used as a 1,3-dicarbonyl compound model for studying keto-enol equilibria in aqueous acid and micellar solutions. Additionally, it has been studied using gas-phase electron diffraction and quantum chemistry. It is used as pharmaceutical intermediates.