HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
[S-(R*,S*)]-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-dien
α-Zingiberene · 1,3-Cyclohexadiene, 5-(1,5-dimethyl-4-hexenyl)-2-methyl-, (S-(R*,S*))- · α-zingiberene,[S-(R,S)]-5-(1,5-dimethyl-4-hexenyl)-2-methyl-1,3-cyclohexadiene,(-)-zingiberene · l-Zingiberene · a-Zingiberene · (-)-Zingeberene · Zingiberene (7CI) · (R)-5-[(S)-1,5-Dimethyl-4-hexenyl]-2-methyl-1,3-cyclohexadiene
![Molekülstruktur von [S-(R*,S*)]-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-dien](/img/chemical/92776.png)
Identifikatoren & physikalische Daten
| CAS No. | 495-60-3 |
|---|---|
| Summenformel | C15H24 |
| Durchschnittliche Molmasse | 204,35 g/mol |
| Monoisotopische Masse | 204,18780077 g/mol |
| SMILES | CC(C)=CCC[C@H](C)[C@@H]1C=CC(C)=CC1 |
| InChIKey | KKOXKGNSUHTUBV-LSDHHAIUSA-N |
| PubChem CID | 92776 |
| ChEBI | CHEBI:10115 |
| EC No. | 207-804-2 |
| DTXSID | DTXSID00197808 |
| Lokaler Name | [S-(R*,S*)]-5-(1,5-Dimethylhexen-4-yl)-2-methyl-1,3-cyclohexa-1,3-dien |
Chemische & physikalische Eigenschaften
| XLogP | 5,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 0 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 274 |
| Lipide | Lipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C15 isoprenoids (sesquiterpenes) [PR0103] |
| Siedepunkt | 128-129 °C(Press: 9 Torr) |
| Dichte | 0.8713 g/cm3 |
| Lagerbedingungen | Amber Vial, -86°C Freezer, Under inert atmosphere |
| Löslichkeit | Chloroform (Slightly), Hexane (Slightly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Geruch | at 10.00 % in dipropylene glycol. spice fresh sharp |
| Geruchsart | spicy |
| Stabilität | Light Sensitive, Temperature Sensitive |
| InChI | InChI=1/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/s3 |
| InChIKey | KKOXKGNSUHTUBV-HRCJQKRTNA-N |
| SMILES | C1C[C@@H]([C@H](C)CC/C=C(\C)/C)C=CC=1C |&1:2,3,r| |
| LogP (Verteilungskoeffizient) | 6.375 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH304 (81.2%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]P261, P264, P272, P273, P280, P301+P316, P302+P352, P321, P331, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 16 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Asp. Tox. 1 (81.2%) |
| Alarmwort | Achtung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H304 |
Anwendungen & Verwendung
Verwenden
α-Zingiberene is a sesquiterpine found in leaf glandular trichomes that is currently being evaluated for its cytotoxicity towards human tumour cell lines.