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Ethylenantat
OENANTHIC ETHER · ETHYL OENANTHATE · ETHYL HEPTOATE · ETHYL ENANTHATE · ETHYL HEPTYLATE · HEPTANOIC ACID ETHYL ESTER · FEMA 2441 · FEMA 2437
Identifikatoren & physikalische Daten
| CAS No. | 106-30-9 |
|---|---|
| Summenformel | C9H18O2 |
| Durchschnittliche Molmasse | 158,24 g/mol |
| Monoisotopische Masse | 158,13067981 g/mol |
| SMILES | CCCCCCC(=O)OCC |
| InChIKey | TVQGDYNRXLTQAP-UHFFFAOYSA-N |
| PubChem CID | 7797 |
| ChEMBL | CHEMBL3184220 |
| ChEBI | CHEBI:86618 |
| EC No. | 203-382-9 |
| DTXSID | DTXSID1040112 |
| Lokaler Name | Ethylenantat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 99,7 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710] |
| SpringerMaterials Properties | Density |
| Duftstoffe | Fragrance Ingredient (Ethyl heptanoate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.867-0.8720.87 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.29 mg/mLSlightly soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol1ml in 3ml 70% ethanol (in ethanol)Insoluble in water126mg/L at 20℃ |
| Siedepunkt | 188.00 to 189.00 °C. @ 760.00 mm Hg189 °C72% azeotrope at 98.5 °C188-189 °C (lit.) |
| Schmelzpunkt | -66.1 °C-66 °C (lit.) |
| Brechungsindex | 1.411-1.415n20/D 1.412(lit.) |
| Physical Description | LiquidColourless liquid with a wine, brandy-like odour |
| Dampfdruck | 4.27hPa at 20℃ |
| FEMA | 2437 | ETHYL HEPTANOATE |
| Flammpunkt | 151 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. fruity pineapple cognac rum wine |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Merck | 14,3835 |
| JECFA Number | 32 |
| BRN | 1752311 |
| Henry-Konstante | 2.0×10-2 mol/(m3Pa) at 25℃, Meylan and Howard (1991) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3 |
| InChIKey | TVQGDYNRXLTQAP-UHFFFAOYSA-N |
| SMILES | CCCCCCC(=O)OCC |
| LogP (Verteilungskoeffizient) | 3.98 at 20℃ |
| CAS Datenbank | 106-30-9(CAS DataBase Reference) |
| NIST chemische Informationen | Heptanoic acid, ethyl ester(106-30-9) |
| EPA chemische Informationen | Heptanoic acid, ethyl ester (106-30-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 25% (417 of 1671) of reports.WarningH226 (72.5%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1671 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Heptanoic acid, ethyl esterRegulation (EC) No 1831/2003 (amended)Heptanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptanoic acid, ethyl 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)REACH registered substance: Ethyl enantate (EC: 203-382-9)Ethyl heptanoate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Heptanoic acid, ethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Flam. Liq. 3 (72.5%)Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 / PGIII |
| Zollcode | 29159080 |
| RTECS-Nr. | MJ2087000 |
| R-Sätze (R) | 36/37/38-22 |
| Toxizität | LD50 orally in rats: >34640 mg/kg (Jenner) |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Ethyl heptanoate is the ester resulting from the condensation of heptanoic acid and ethanol. It is used in the flavor industry because of its odor that is similar to grape.
Occurrence
Reported found in apple, tangerine peel, grape, pineapple, strawberry, peas, hops beer, apricot, Vitis labrusca, cheeses, butter, milk, beer, cognac, brandy, whiskey, rum, grape wines, cocoa, filberts, olive, passion fruit, plums, corn oil and nectarines.
Verwenden
Ethyl heptanoate was used in a nickel nanoparticles-catalysed, transfer hydrogenation of olefins.
Herstellung & Synthese
synthetische
By esterification of heptoic acid; by reacting the silver salt of the acid with ethyl-iodide or with ethyl alcohol in the presence of mineral acids.