(1S-cis)-1,2,3,4,5,6,7,8-Octahydro-7-isopropyliden-1,4-dimethylazulen
β-Guaiene · beta-guaiene · Guaiene · beta-guainene · beta-cis-Guaiene · β-Guaiene (>85%) · cis-beta-Guainene · Guaiene(Technical)
Identifikatoren & physikalische Daten
| CAS No. | 88-84-6 |
|---|---|
| Summenformel | C15H24 |
| Durchschnittliche Molmasse | 204,35 g/mol |
| Monoisotopische Masse | 204,18780077 g/mol |
| SMILES | CC(C)=C1CCC(C)C2=C(C1)C(C)CC2 |
| InChIKey | GIBQERSGRNPMEH-UHFFFAOYSA-N |
| PubChem CID | 6949 |
| ChEBI | CHEBI:88873 |
| Lokaler Name | (1S-cis)-1,2,3,4,5,6,7,8-Octahydro-7-isopropyliden-1,4-dimethylazulen |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 313 |
| LogP (Verteilungskoeffizient) | 4.540 |
| Siedepunkt | 277.87°C (rough estimate) |
| Dichte | 0.8895 (estimate) |
| Brechungsindex | 1.5000 (estimate) |
| Lagerbedingungen | Amber Vial, Refrigerator, Under inert atmosphere |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| Farbe | Colourless to Pale Yellow |
| Geruch | at 100.00 %. sweet woody dry guaiacwood spicy powdery |
| Geruchsart | woody |
| JECFA Number | 1347 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 6.333 (est) |
| EPA chemische Informationen | Azulene, 1,2,3,4,5,6,7,8-octahydro-1,4-dimethyl-7-(1-methylethylidene)-, (1S,4S)- (88-84-6) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Guaiene has very little odor and a delicate, woody flavor. It is usually prepared by dehydrating guaiol with KHS04. This bicyclic sesquiterpene may be found naturally in patchouli oil and other essential oils in small quantities.
Occurrence
Guaiene is a bicyclic sesquiterpene found naturally in patchouli oil and other essential oils in small quantities Reported found in lime peel oil, peppermint oil, calamus, lovage root, seed and leaf and mangosteen (Garcinia mangostana L )
Verwenden
β-Guaiene is an essential oil extracted from natural sources and exhibits antimicrobial and antiparasitic activities
Herstellung & Synthese
synthetische
Usually prepared by dehydrating guaiol with KHSO4.