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4-(3-Oxobutyl)phenylacetat
Synonyms · CUELURE · 4-(P-ACETOXYPHENYL)-2-BUTANONE · 4-(3-OXOBUTYL)PHENYL ACETATE · 4-(4-Acetoxphenyl)butan-2-one · q-Lure · cueture · Flytrap
Identifikatoren & physikalische Daten
| CAS No. | 26952-37-4 |
|---|---|
| Summenformel | C12H14O3 |
| Durchschnittliche Molmasse | 206,24 g/mol |
| Monoisotopische Masse | 206,0942943 g/mol |
| SMILES | CC(=O)CCc1ccc(OC(C)=O)cc1 |
| InChIKey | UMIKWXDGXDJQJK-UHFFFAOYSA-N |
| PubChem CID | 19137 |
| ChEMBL | CHEMBL3187562 |
| ChEBI | CHEBI:173583 |
| EC No. | 222-682-0 |
| DTXSID | DTXSID2035481 |
| Lokaler Name | 4-(3-Oxobutyl)phenylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 227 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.096-1.1001.099 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in fatmiscible (in ethanol) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Siedepunkt | 123.00 to 124.00 °C. @ 0.20 mm Hg155 °C (2.5 mm Hg)123-124 °C0.2 mm Hg(lit.) |
| Brechungsindex | 1.506-1.512n20/D 1.509(lit.) |
| Physical Description | Yellow liquid, sweet raspberry fruity odour |
| Collision Cross Section | 146.4 Ų [M+Na]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID2035481] |
| FEMA | 3652 | 4-(P-ACETOXYPHENYL)-2-BUTANONE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Colorless to Light yellow |
| Geruch | at 100.00 %. berry jam raspberry blueberry |
| Geruchsart | berry |
| Biologische Quelle | synthetic |
| Merck | 14,2616 |
| JECFA Number | 731 |
| BRN | 1961620 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C12H14O3/c1-9(13)3-4-11-5-7-12(8-6-11)15-10(2)14/h5-8H,3-4H2,1-2H3 |
| InChIKey | UMIKWXDGXDJQJK-UHFFFAOYSA-N |
| SMILES | CC(=O)CCc1ccc(OC(C)=O)cc1 |
| LogP (Verteilungskoeffizient) | 1.01 |
| CAS Datenbank | 3572-06-3(CAS DataBase Reference) |
| NIST chemische Informationen | 4-(p-Acetoxyphenyl)-2-butanone(3572-06-3) |
| EPA chemische Informationen | 4-(4-(Acetyloxy)phenyl)-2-butanone (3572-06-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 99.6% (237 of 238) of all reports.Not ClassifiedAggregated GHS information provided per 238 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butanone, 4-[4-(acetyloxy)phenyl]-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)4-4-(Acetyloxy)phenyl-2-butanone: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29147000 |
| RTECS-Nr. | EL8950000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 in rats (mg/kg): 3038 ±1266 orallyin rabbits (mg/kg): >2025 dermallyLC50 (24 hr) in rainbow trout, bluegill sunfish (ppm): 21, 18 (Beroza) |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
As attractant in melon fly traps.