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Ethylhexanoat
ETHYL CAPROATE · 2-ETHYLHEXANOATE · HEXANOIC ACID ETHYL ESTER · FEMA 2439 · Ethyl butyl acetate · ETHYL HEXOATE · ETHYL N-CAPROATE · ETHYL CAPROATE NATURAL
Identifikatoren & physikalische Daten
| CAS No. | 123-66-0 |
|---|---|
| Summenformel | C8H16O2 |
| Durchschnittliche Molmasse | 144,21 g/mol |
| Monoisotopische Masse | 144,11502975 g/mol |
| SMILES | CCCCCC(=O)OCC |
| InChIKey | SHZIWNPUGXLXDT-UHFFFAOYSA-N |
| PubChem CID | 31265 |
| ChEBI | CHEBI:86055 |
| EC No. | 204-640-3 |
| DTXSID | DTXSID3021980 |
| Lokaler Name | Ethylhexanoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 89 |
| Dichte | 0.867-0.8710.869 g/mL at 25 °C (lit.) |
| Löslichkeit | 0.629 mg/mL at 25 °CSoluble in most fixed oils and in propylene glycol, insoluble in water and glycerol1ml in 2ml 70% ethanol (in ethanol)0.63g/l |
| Siedepunkt | 166.00 to 168.00 °C. @ 760.00 mm Hg166 °C168 °C (lit.) |
| Schmelzpunkt | -67.5 °C-67°C |
| Dampfdruck | 1.56 [mmHg]4hPa at 25℃ |
| Brechungsindex | 1.406-1.409n20/D 1.407 |
| Physical Description | CBILiquidColorless to yellowish liquid with a pleasant odor[Merck Index] Colorless liquid[Alfa Aesar MSDS]Colourless liquid with a wine-like odour |
| Kovats Retention Index | 9769809819799851011982993982.9983986990998.499910001001997996994101010021238124212321244125112401246123612481237123912301234122712471253 |
| Dampfdichte | 5 (vs air) |
| FEMA | 2439 | ETHYL HEXANOATE |
| Flammpunkt | 121 °F |
| Lagerbedingungen | Flammables area |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 1.00 % in dipropylene glycol. sweet fruity pineapple waxy green banana |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 0.9%(V) |
| JECFA Number | 31 |
| Merck | 14,3777 |
| BRN | 1701293 |
| Henry-Konstante | 1.9×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| Dielektrizitätskonstante | 4.5700000000000003 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 |
| InChIKey | SHZIWNPUGXLXDT-UHFFFAOYSA-N |
| SMILES | CCCCCC(=O)OCC |
| LogP (Verteilungskoeffizient) | 2.96 at 22.4℃ |
| CAS Datenbank | 123-66-0(CAS DataBase Reference) |
| NIST chemische Informationen | Hexanoic acid, ethyl ester(123-66-0) |
| EPA chemische Informationen | Ethyl hexanoate (123-66-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (> 99.9%): 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 1742 reports by companies from 7 notifications to the ECHA C&L Inventory.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: Hexanoic acid, ethyl esterHexanoic acid, ethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanoic 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)2004/129/ECStatus: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/21457Ethyl hexanoate: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| Weitere Sicherheitsinformationen | IMAP assessments - Hexanoic acid, ethyl ester: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | A moderate skin irritant[RTECS] Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Flam. Liq. 3 (> 99.9%)Flammable liquids - Category 3Hazardous to the aquatic environment (Acute) - Category 2Hazardous to the aquatic environment (Long-term) - Category 2 |
Anwendungen & Verwendung
Occurrence
Reported found in strawberry, rum, bourbon, cocoa, kiwi fruit, black currant, apple, orange and grapefruit juice, guava, Vitis vinifera, pineapple, strawberry jam, clove bud, cheeses, cognac, whiskies, grape wines, passion fruit juice, mango, fruit brandies, figs, corn oil, mountain papaya, pawpaw and mastic gum leaf oil.
Verwenden
Ethyl hexanoate may be used as an analytical reference standard for the determination of the analyte in wine and beer samples by chromatography based techniques.
Herstellung & Synthese
synthetische
By esterification of caproic acid with ethyl alcohol in the presence of concentrated H2SO4 or HCl