Octyl Acetate
Octyl acetate · N-OCTYL ACETATE · 1-Octanol acetate · FEMA 2806 · ACETATE C-8 · 1-Octyl acetate · OCTANYL ACETATE · AcO-8C-OH
Identifikatoren & physikalische Daten
| CAS No. | 112-14-1 |
|---|---|
| Summenformel | C10H20O2 |
| Durchschnittliche Molmasse | 172,26 g/mol |
| Monoisotopische Masse | 172,14632988 g/mol |
| SMILES | CCCCCCCCOC(C)=O |
| InChIKey | YLYBTZIQSIBWLI-UHFFFAOYSA-N |
| PubChem CID | 8164 |
| ChEMBL | CHEMBL2228456 |
| ChEBI | CHEBI:87495 |
| EC No. | 203-939-6 |
| DTXSID | DTXSID8044202 |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 110 |
| Schmelzpunkt | -38.5°C |
| Siedepunkt | 211 °C(lit.) |
| Dichte | 0.868 |
| Dampfdichte | 5.9 (vs air) |
| Dampfdruck | 29.1Pa at 25℃ |
| FEMA | 2806 | OCTYL ACETATE |
| Brechungsindex | n20/D 1.418(lit.) |
| Flammpunkt | 187 °F |
| Löslichkeit | Very slightly soluble in water, soluble in alcohol and oils.33.69mg/L at 25℃ |
| Aggregatzustand | Liquid |
| Wichte | 0.87 |
| Farbe | Clear colorless |
| Geruch | orange-jasmine odor |
| Explosionsgrenze | 8.14% |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 130 |
| BRN | 1754554 |
| Henry-Konstante | 8.6×10-3 mol/(m3Pa) at 25℃, Yaws (2003) |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3 |
| InChIKey | YLYBTZIQSIBWLI-UHFFFAOYSA-N |
| SMILES | CCCCCCCCOC(C)=O |
| LogP (Verteilungskoeffizient) | 3.81 |
| CAS Datenbank | 112-14-1(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, octyl ester(112-14-1) |
| EPA chemische Informationen | Acetic acid, octyl ester (112-14-1) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 2 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29153900 |
| RTECS-Nr. | AJ1400000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orl-rat: 3000 mg/kg AMIHBC 10,61,54 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
| Selbstentzündungstemperatur | 515 °F |
Anwendungen & Verwendung
Beschreibung
Octyl acetate has a fruity odor reminiscent of neroli and jasmine with a fruity, slightly bitter taste suggestive of peach. May be synthesized by acetylation of the corresponding alcohol.
Occurrence
Reported found in the essential oils of green tea, Heracleum giganteum L., orange peel, lemon peel, grapefruit peel, mandarin peel, Satsuma mandarin peel and pummelo peel. Also reported found in Ocimum basilicum varieties, wheaten bread, cheddar cheese, red wine, sparkling wine and nectarine.
Verwenden
Octyl Acetate is a flavoring agent that is a colorless liquid with a fruity odor resembling orange and jasmine. It is miscible in alcohol, oils, and other organic solvents, and insoluble in water. It is obtained by chemical synthesis.
Herstellung & Synthese
synthetische
By acetylation of the corresponding alcohol.