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[3R-(3α,3aβ,6α,7β,8aα)]-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-ylacetat
CEDRENYL ACETATE · 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, 6-acetate, (3R,3aS,6R,7R,8aS)- · (3R,3aS,6R,7R,8aS)-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-6-ol-6-acetate · cedrylactate · CEDROL ACETATE · CEDRYL ACETATE · CEDRIN ACETATE · Credrol acetate
![Molekülstruktur von [3R-(3α,3aβ,6α,7β,8aα)]-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-ylacetat](/img/chemical/240121.png)
Identifikatoren & physikalische Daten
| CAS No. | 77-54-3 |
|---|---|
| Summenformel | C17H28O2 |
| Durchschnittliche Molmasse | 264,4 g/mol |
| SMILES | CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C |
| PubChem CID | 240121 |
| Lokaler Name | [3R-(3α,3aβ,6α,7β,8aα)]-Octahydro-3,6,8,8-tetramethyl-1H-3a,7-methanoazulen-5-ylacetat |
Chemische & physikalische Eigenschaften
| Schmelzpunkt | 44-46 °C |
|---|---|
| Siedepunkt | >200 °C(lit.) |
| Dichte | 0.999 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.499(lit.) |
| Flammpunkt | 200 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | Solid |
| Farbe | White to off-white |
| Geruch | at 100.00 %. sharp dry woody cedar |
| Geruchsart | woody |
| BRN | 2052432 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1 |
| InChIKey | HQKQRXZEXPXXIG-DTWJZALFSA-N |
| SMILES | C[C@@H]1CC[C@H]2C(C)(C)[C@H]3C[C@@]12CC[C@@]3(C)OC(C)=O |
| LogP (Verteilungskoeffizient) | 6.210 |
| CAS Datenbank | 77-54-3(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-3a,7-methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, [3r-(3«alpha»,3a«beta»,6«alpha»,7«beta»,8a«alpha»)]-(77-54-3) |
| EPA chemische Informationen | 1H-3a,7-Methanoazulen-6-ol, octahydro-3,6,8,8-tetramethyl-, acetate, (3R,3aS,6R,7R,8aS)- (77-54-3) |
Sicherheit & Vorschriften
| F | 9 |
|---|---|
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | FJ1680000 |
| R-Sätze (R) | 38 |
| Toxizität | LD50 oral in rat: 44750mg/kg |
| Gefahrensymbole | Xi |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Skin Irrit. 2 |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature
Verwenden
Perfumery.
Herstellung & Synthese
synthetische
By the acetylation of cedrol and related fractions of oil of cedarwood