Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
FEMA 2513 · geranyl 2-methylpropanoate · FEMA No. 2513 · Geranylisobutyrat · GERANYL ISOBUTYRATE · Geraniol Isobutyrate · Isobutyric acid geranyl · Sacubitril Impurity 102
Identifikatoren & physikalische Daten
| CAS No. | 2345-26-8 |
|---|---|
| Summenformel | C14H24O2 |
| Durchschnittliche Molmasse | 224,34 g/mol |
| Monoisotopische Masse | 224,17763 g/mol |
| SMILES | CC(C)=CCCC(C)=CCOC(=O)C(C)C |
| InChIKey | OGJYXQFXLSCKTP-UHFFFAOYSA-N |
| PubChem CID | 16864 |
| DTXSID | DTXSID00859717 |
Chemische & physikalische Eigenschaften
| XLogP | 4,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 268 |
| SpringerMaterials Properties | Boiling point |
| Siedepunkt | 305.75°C (rough estimate) |
| Dichte | 0.8997 |
| Dampfdruck | 1.07Pa at 25℃ |
| Brechungsindex | 1.4576 (estimate) |
| FEMA | 2513 | GERANYL ISOBUTYRATE |
| Farbe | A colourless oily liquid. |
| Geruch | at 100.00 %. sweet floral fruity green peach apricot rose |
| Geruchsart | floral |
| Löslichkeit | 824μg/L at 25℃ |
| JECFA Number | 72 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 5.38 |
| EPA chemische Informationen | Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester (2345-26-8) |
Sicherheit & Vorschriften
| Regulatorische Informationen | Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester: Does not have an individual approval but may be used under an appropriate group standard |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Toxizität | Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Shelanski, 1973). |
Anwendungen & Verwendung
Beschreibung
Geranyl isobutyrate has a light rose odor and a sweet, apricot-like taste. It is synthesized by heating geraniol and acetic isobutyric aldehyde in the presence of sodium acetate in toluene and then distilling the formed acetic acid as an azeotrope.
Occurrence
Reported found in the essential oils of Japanese hops and valerian, and in guava, carrot, thymus, hop oil, beer, sake, hybrid passion fruit juice and Spanish sage
Verwenden
Geranyl isobutyrate is used in Ambre bases, Chypre, Fougere, Lavender, Geranium, Cassie, Rose, etc. It blends particularly well with materials of balsamic odor type.
Herstellung & Synthese
synthetische
By heating geraniol and acetic isobutyric aldehyde in the presence of sodium acetate in toluene and then distilling the formed acetic acid as an azeotrope.