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4-Phenylbutan-2-on
4-Phenylbutan-2-one · 4-PHENYL-2-BUTANONE · 2-Butanone, 4-phenyl- · Benzylaceton · 4-phenylbutanone · 4-phenyl-2-butanon · 1-Phenyl-3-butanone · 4-methyl benzyl acetone
Identifikatoren & physikalische Daten
| CAS No. | 2550-26-7 |
|---|---|
| Summenformel | C10H12O |
| Durchschnittliche Molmasse | 148,2 g/mol |
| Monoisotopische Masse | 148,088815 g/mol |
| SMILES | CC(=O)CCc1ccccc1 |
| InChIKey | AKGGYBADQZYZPD-UHFFFAOYSA-N |
| PubChem CID | 17355 |
| ChEMBL | CHEMBL1490851 |
| ChEBI | CHEBI:195507 |
| EC No. | 219-847-4 |
| DTXSID | DTXSID6033241 |
| Lokaler Name | 4-Phenylbutan-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 123 |
| Stoffklassen | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Boiling point |
| Duftstoffe | Fragrance Ingredient (Benzyl acetone) -> IFRA transparency List |
| Aromastoffe | EU Flavoring substances |
| Physical Description | Dry PowderLiquidClear colorless liquid[Aldrich MSDS] |
| Schmelzpunkt | -13°C |
| Siedepunkt | 235 °C(lit.) |
| Dichte | 0.989 g/mL at 25 °C(lit.) |
| Dampfdruck | 0.0386 hPa (20 °C) |
| Brechungsindex | n20/D 1.512(lit.) |
| Flammpunkt | 209 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, MethanolPRACTICALLY INSOLUBLE |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to pale yellow |
| Geruch | at 100.00 %. floral balsam |
| Geruchsart | floral |
| BRN | 1907123 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H12O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3 |
| InChIKey | AKGGYBADQZYZPD-UHFFFAOYSA-N |
| SMILES | CC(=O)CCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 2 at 25℃ |
| CAS Datenbank | 2550-26-7(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Phenyl-2-butanone(2550-26-7) |
| EPA chemische Informationen | 2-Butanone, 4-phenyl- (2550-26-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 97% (1571 of 1619) of all reports.Not ClassifiedAggregated GHS information provided per 1619 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butanone, 4-phenyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Butanone, 4-phenyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4-phenyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 08-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/12477Benzylacetone: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A severe skin irritant[RTECS] Can cause severe irritation or burns to skin[Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29143900 |
| RTECS-Nr. | EL9600000 |
| R-Sätze (R) | 38 |
| Toxizität | LD50 orally in Rabbit: 3200 mg/kg |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-Phenyl-2-butanone is an attractant compound found in the flower Nicotiana attenuata. It is also used in the preparation of 4-oxocyclohexanecarbaldehyde derivatives.
Herstellung & Synthese
synthetische
Benzyl acetone is prepared by Claisen condensation of Benzaldehyde and Acetone, followed by hydrogenation of the formed Benzylidene acetone.