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3,7-Dimethylocta-2,6-diennitril
GERANYL NITRILE · Geranyl Nitrile [Mixture of (E)- and (Z)- isoMers, (1:1)] · LRT8 · CITRALVA · GERANONITRILE · GERANYLNITRIL · 3,7-dimethyl-6-octadienenitrile · 3,7-Dimethylocta-2,6-diennitril
Identifikatoren & physikalische Daten
| CAS No. | 5146-66-7 |
|---|---|
| Summenformel | C10H15N |
| Durchschnittliche Molmasse | 149,23 g/mol |
| Monoisotopische Masse | 149,12044948 g/mol |
| SMILES | CC(C)=CCCC(C)=CC#N |
| InChIKey | HLCSDJLATUNSSI-UHFFFAOYSA-N |
| PubChem CID | 21768 |
| ChEMBL | CHEMBL3185090 |
| EC No. | 225-918-0 |
| DTXSID | DTXSID3036286 |
| Lokaler Name | 3,7-Dimethylocta-2,6-diennitril |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 208 |
| Duftstoffe | Fragrance substance (Geranyl nitrile) -> IFRA amendment 43 |
| Siedepunkt | 110 °C1.3 mm Hg(lit.) |
| Dichte | 0.853 g/mL at 25 °C(lit.) |
| Dampfdruck | 3.7-4.82Pa at 20-25℃ |
| Brechungsindex | n20/D 1.475(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Wichte | 0.866 |
| Farbe | A colourless or very pale yellow liquid. |
| Geruch | at 10.00 % in dipropylene glycol. citrus lemon nitrile aldehydic metallic |
| Geruchsart | citrus |
| Löslichkeit | SLIGHTLY SOLUBLE |
| Henry-Konstante | 2.9×10-2 mol/(m3Pa) at 25℃, Helburn et al. (2008) |
| LogP (Verteilungskoeffizient) | 2.7-3.47 at 35℃ |
| CAS Datenbank | 5146-66-7(CAS DataBase Reference) |
| EPA chemische Informationen | 2,6-Octadienenitrile, 3,7-dimethyl- (5146-66-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH340: May cause genetic defects [Danger Germ cell mutagenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for 0.5% (2 of 364) of reports.H340 (66.5%): May cause genetic defects [Danger Germ cell mutagenicity] |
|---|---|
| Regulatorische Informationen | Chemical: 2,6-Octadienenitrile, 3,7-dimethyl-Hazard Traits - GenotoxicityStatus: Active Update: 14-12-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16500Geranyl nitrile: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Geranyl and neryl nitriles: Human health tier II assessment |
| Hazard Classes and Categories | Muta. 1B (66.5%)Germ cell mutagenicity - category 1B |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3082 9/PG 3 |
| Zollcode | 29269095 |
| RTECS-Nr. | RG5370000 |
| R-Sätze (R) | 51/53-68-20/21 |
| Toxizität | The acute oral LD50 value in rats was reported as 31 g/kg and the acute dermal LD50 value in rabbits as 4.3 g/kg (Wohl. 1974). |
| Gefahrensymbole | Xn,N |
| Sicherheitshinweise (S) | 36/37-61-23 |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature.
Verwenden
Geranyl Nitrite, is a substituted terpenoid odorant with a fruity odor quality. It is one of the most potent cyclase stimulators.
Herstellung & Synthese
synthetische
From geranialoxime with acetic anhydride (Arctander. 1969).