Ethyloctanoat
ETHYL OCTANOATE · OCTANOIC ACID ETHYL ESTER · Octanoic acid ethyl · Etheyl Octanoat · Ethyl octoate · ETHYL N-OCTANOATE · FEMA 2449 · ETHYL OCTYLATE
Identifikatoren & physikalische Daten
| CAS No. | 106-32-1 |
|---|---|
| Summenformel | C10H20O2 |
| Durchschnittliche Molmasse | 172,26 g/mol |
| Monoisotopische Masse | 172,14632988 g/mol |
| SMILES | CCCCCCCC(=O)OCC |
| InChIKey | YYZUSRORWSJGET-UHFFFAOYSA-N |
| PubChem CID | 7799 |
| ChEMBL | CHEMBL4633100 |
| ChEBI | CHEBI:87426 |
| EC No. | 203-385-5 |
| DTXSID | DTXSID8051542 |
| Lokaler Name | Ethyloctanoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 110 |
| Dichte | 0.865-0.8680.867 g/mL at 20 °C (lit.) |
| Löslichkeit | 0.0701 mg/mL at 25 °CSoluble in most fixed oils, slightly soluble in propylene glycol, insoluble in water and glycerol1ml in 4ml 70% ethanol (in ethanol)ethanol: soluble1ml/4ml, clear, colorless (70% ethanol) |
| Siedepunkt | 206.00 to 208.00 °C. @ 760.00 mm Hg209 °C206-208 °C (lit.) |
| Schmelzpunkt | -43.1 °C-48--47 °C (lit.) |
| Brechungsindex | 1.417-1.419n20/D 1.417(lit.) |
| Physical Description | LiquidColourless liquid with a wine, brandy, fruity floral odour |
| Kovats Retention Index | 117511731181117911831178118011901184118211891193.8119711981195120612021213119612001192119414401438143914331446143514341448143614441454143014261431 |
| Collision Cross Section | 149.5 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID8051542] |
| Dampfdruck | 0.02 mm Hg ( 25 °C) |
| FEMA | 2449 | ETHYL OCTANOATE |
| Flammpunkt | 167 °F |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| Geruch | at 100.00 %. fruity wine waxy sweet apricot banana brandy pear |
| Geruchsart | waxy |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 0.7%(V) |
| Merck | 14,3778 |
| JECFA Number | 33 |
| BRN | 1754470 |
| Henry-Konstante | 1.7×10-2 mol/(m3Pa) at 25℃, Plyasunov et al. (2004) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3 |
| InChIKey | YYZUSRORWSJGET-UHFFFAOYSA-N |
| SMILES | CCCCCCCC(=O)OCC |
| LogP (Verteilungskoeffizient) | 4.47 at 22.7℃ |
| CAS Datenbank | 106-32-1(CAS DataBase Reference) |
| NIST chemische Informationen | Octanoic acid, ethyl ester(106-32-1) |
| EPA chemische Informationen | Ethyl octanoate (106-32-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 91.9% (1639 of 1784) of all reports.Not ClassifiedReported as not meeting GHS hazard criteria by 1639 of 1784 companies (only 8.1% companies provided GHS information). For more detailed information, please visit ECHA C&L website.Aggregated GHS information provided per 1784 reports by companies from 3 notifications to the ECHA C&L Inventory.Reported as not meeting GHS hazard criteria per 1639 of 1784 reports by companies.There are 2 notifications provided by 145 of 1784 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: Octanoic acid, ethyl esterStatus: Active Update: 11-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23963Ethyl caprylate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Octanoic acid, ethyl ester: Human health tier I assessmentEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29159080 |
| RTECS-Nr. | RH0680000 |
| R-Sätze (R) | 38 |
| Toxizität | LD50 orally in rats: 25,960 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964) |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 2 |
| Selbstentzündungstemperatur | 325 °C |
Anwendungen & Verwendung
Beschreibung
Ethyl caprylate (also known as ethyl octanoate) is a fatty acid ester formed from caprylic acid and ethanol. It is a natural fruit flavoring agent. It is usually included in the alcohol beverage. Among the main flavoring components of None-flavor liquor, the absolute content of ethyl caprylate is not high but its flavoring contributions is higher than ethyl acetate, ethyl lactate, and ethyl butyrate, only lower than ethyl caproate. Only small amount of ethyl caprylate could produce obvious fruit aroma in Nong-flavor liquor. However, excessive content of ethyl caprylate would inhibit the performance of other flavoring components.
Occurrence
Reported found in apple, apricot, orange juice, grapefruit juice, guava, pineapple, cheddar cheese, other cheeses, butter, beer, cognac, rum, whiskey, cider, grape wines, cocoa, coconut meat, passion fruit, mango, pawpaw and mastic gum leaf oil.
Herstellung & Synthese
synthetische
Usually prepared by esterification of caprylic acid with ethyl alcohol and sulfuric acid as catalyst; also by alcoholysis of coconut oil in the presence of HCl.