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N-Butyl-4-oxopentanoat
NBL · PENTANOIC ACID, 4-OXO-, BUTYL ESTER · FEMA 2207 · FEMA 22073 · Butyl levulite · BUTYLLAEVULATE · Butyl Levuhnate · Butyl leulinate
Identifikatoren & physikalische Daten
| CAS No. | 2052-15-5 |
|---|---|
| Summenformel | C9H16O3 |
| Durchschnittliche Molmasse | 172,22 g/mol |
| Monoisotopische Masse | 172,10994437 g/mol |
| SMILES | CCCCOC(=O)CCC(C)=O |
| InChIKey | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| PubChem CID | 16331 |
| ChEMBL | CHEMBL3188634 |
| ChEBI | CHEBI:171935 |
| EC No. | 218-143-4 |
| DTXSID | DTXSID3038800 |
| Lokaler Name | N-Butyl-4-oxopentanoat |
Chemische & physikalische Eigenschaften
| XLogP | 1 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 152 |
| Dichte | 0.967-0.9770.9735 @ 20°C0.974 g/mL at 25 °C(lit.) |
| Löslichkeit | slightly soluble in watersoluble in oil and alcohol(in ethanol)Slightly soluble in water. |
| Siedepunkt | 106.00 to 108.00 °C. @ 5.50 mm Hg238 °C237.5 °C @760 [mm Hg]106-108 °C5.5 mm Hg(lit.) |
| Brechungsindex | 1.423-1.433n20/D 1.427(lit.) |
| Physical Description | colourless or straw-colored liquidsweet and slightly pungent caramellic odour with fruity undertonesmild sweet caramellic-herbaceous tastebitter taste |
| Kovats Retention Index | 12251760 |
| Dampfdruck | 5Pa at 25℃ |
| FEMA | 2207 | BUTYL LEVULINATE |
| Flammpunkt | 197 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Wichte | 0.974 |
| Geruch | at 100.00 %. fruity herbal waxy caramel savory |
| Geruchsart | herbal |
| Biologische Quelle | synthetic |
| JECFA Number | 608 |
| Kosmetik-Inhaltsstoffe Funktionen | SOLVENTSKIN CONDITIONING - EMOLLIENTPERFUMING |
| InChI | 1S/C9H16O3/c1-3-4-7-12-9(11)6-5-8(2)10/h3-7H2,1-2H3 |
| InChIKey | ISBWNEKJSSLXOD-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)CCC(C)=O |
| LogP (Verteilungskoeffizient) | 1.435 at 20℃ |
| Oberflächenspannung | 31.37mN/m at 293.15K |
| CAS Datenbank | 2052-15-5(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanoic acid, 4-oxo-, butyl ester(2052-15-5) |
| EPA chemische Informationen | Butyl levulinate (2052-15-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 72.8% (91 of 125) of all reports.WarningH315 (27.2%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (27.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 125 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 91 of 125 reports by companies.There is 1 notification provided by 34 of 125 reports by companies with hazard statement code(s).Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanoic acid, 4-oxo-, butyl esterPentanoic acid, 4-oxo-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pentanoic acid, 4-oxo-, butyl ester 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: 26-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/16413Pentanoic acid, 4-oxo-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| EPA Safer Chemical | Chemical: Butyl levulinateGreen half-circle - The chemical is expected to be of low concern based on experimental and modeled data. Additional data would strengthen EPA's confidence in the chemical's safer status. |
| Hazard Classes and Categories | Skin Irrit. 2 (27.2%)Eye Irrit. 2 (27.2%) |
| Protective Action Criteria (PAC) | 15 [mg/m3]170 [mg/m3]990 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| RTECS-Nr. | OI1695000 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
Butyl levulinate can be used in flavor compositions for imitation Butter, Rum, and in various fruit flavors, "Tutti-frutti", etc. Concentration is usually mere traces (a few ppm. ) in the finished product.