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Heptyloctanoat
NSC 23958 · FEMA 2553 · HEPTYL-OCTANOATE · HEPTYL CAPRYLATE · n-Heptyl n-octanoate · octanoicacidheptylester · octanoicacid,heptylester · HEPTYL CAPRYLATE USP/EP/BP
Identifikatoren & physikalische Daten
| CAS No. | 4265-97-8 |
|---|---|
| Summenformel | C15H30O2 |
| Durchschnittliche Molmasse | 242,4 g/mol |
| Monoisotopische Masse | 242,2245802 g/mol |
| SMILES | CCCCCCCOC(=O)CCCCCCC |
| InChIKey | TZXWLJYLYILFGM-UHFFFAOYSA-N |
| PubChem CID | 61342 |
| ChEBI | CHEBI:172098 |
| EC No. | 224-252-8 |
| DTXSID | DTXSID80195382 |
| Lokaler Name | Heptyloctanoat |
Chemische & physikalische Eigenschaften
| XLogP | 5,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 13 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 166 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| SpringerMaterials Properties | Density |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.8520 (30 °C)0.866 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water1 ml in 3 ml 90% alcohol (in ethanol) |
| Siedepunkt | 160.00 °C. @ 14.00 mm Hg291 °C290℃ |
| Schmelzpunkt | -10 °C-10.6°C |
| Brechungsindex | 1.4341.4340 |
| Physical Description | Liquidcolourless, oily liquid with a green odour |
| FEMA | 2553 | HEPTYL OCTANOATE |
| Flammpunkt | 130℃ |
| Geruch | at 100.00 %. waxy oily green tropical fresh |
| Geruchsart | waxy |
| JECFA Number | 176 |
| LogP (Verteilungskoeffizient) | 6.55 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 115 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Octanoic acid, heptyl esterOctanoic acid, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Octanoic acid, heptyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H315 |
Anwendungen & Verwendung
Beschreibung
Heptyl octanoate has an oily, green odor and flavor. Prepared by direct esterification of n-heptanol with n-octanoic acid.
Herstellung & Synthese
synthetische
By direct esterifcation of n-heptanol with n-octanoic acid.