(,E)-3,7-Dimethyl-2,6-octadienyl-2-butenoat
GERANYL CROTONATE · geraniolcrotonate · geranyl-2-butenoate · trans-Geraniol crotonate · crotonicacid,geraniolester · 3,7-dimethyl-2-trans,6-octadienylcrotonate · (,E)-3,7-Dimethyl-2,6-octadienyl-2-butenoat · (,E)-3,7-dimethyl-2,6-octadienyl 2-butenoate
Identifikatoren & physikalische Daten
| CAS No. | 56172-46-4 |
|---|---|
| Summenformel | C14H22O2 |
| Durchschnittliche Molmasse | 222,32 g/mol |
| Monoisotopische Masse | 222,16197994 g/mol |
| SMILES | CC=CC(=O)OCC=C(C)CCC=C(C)C |
| InChIKey | MQTAGIYIVBMTBT-UHFFFAOYSA-N |
| PubChem CID | 41771 |
| Lokaler Name | (,E)-3,7-Dimethyl-2,6-octadienyl-2-butenoat |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 292 |
| Siedepunkt | 303.51°C (rough estimate) |
| Dichte | 1.0200 (rough estimate) |
| Brechungsindex | 1.4576 (estimate) |
| Löslichkeit | Insoluble in water, soluble in alcohol and oils. |
| Farbe | A colourless liquid with a warm-herbaceous, sweet odour |
| Geruch | at 100.00 %. sweet caramel maple fruity almond acorns nutty |
| Geruchsart | caramellic |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 4.471 (est) |
| EPA chemische Informationen | 2-Butenoic acid, (2E)-3,7-dimethyl-2,6-octadienyl ester (56172-46-4) |
Sicherheit & Vorschriften
| 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 (Moreno, 1973). |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature
Verwenden
Although only rarely offered commercially, Geranyl crotonate should have good possibilities in artificial Geranium and, in general, in perfumes of herbaceous-floral, sweet character. Yet, the ester blends excellently with woody odours, Clary Sage and Lavender, etc. Furthermore, it is an excellent extender for Zdravetz oil in rare cases where this oil is used, and its notes should be modified.
Herstellung & Synthese
synthetische
By esterification of geraniol with crotonyl chloride.