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Citronellylacetat
Citronellol acetate · 3,7-Dimethyl-6-octenyl acetate · Citronelly acetate · Acetic acid ester leMongrass · Cephereine · 3,7-DIMETHYL-6-OCTEN-1-OL ACETATE · FEMA 2311 · Cephreine
Identifikatoren & physikalische Daten
| CAS No. | 150-84-5 |
|---|---|
| Summenformel | C12H22O2 |
| Durchschnittliche Molmasse | 198,3 g/mol |
| Monoisotopische Masse | 198,16197994 g/mol |
| SMILES | CC(=O)OCCC(C)CCC=C(C)C |
| InChIKey | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| PubChem CID | 9017 |
| ChEMBL | CHEMBL1453648 |
| ChEBI | CHEBI:70478 |
| EC No. | 205-775-0 |
| DTXSID | DTXSID5051739 |
| Lokaler Name | Citronellylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 3,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 190 |
| LogP (Verteilungskoeffizient) | 4.220 |
| Dichte | 0.883-0.8930.891 g/mL at 25 °C(lit.) |
| Löslichkeit | soluble in alcohol, most fixed oilsinsoluble in glycerol, propylene glycol, water1 ml in 9 ml 70% alcohol (in ethanol)DMSO : 100 mg/mL (504.29 mMNeed ultrasonic)PRACTICALLY INSOLUBLE |
| Siedepunkt | 229.00 °C. @ 760.00 mm Hg229 °C240 °C(lit.) |
| Brechungsindex | 1.440-1.450n20/D 1.445(lit.) |
| Physical Description | Liquidcolourless liquid/fruity odour |
| Kovats Retention Index | 133113341332135413361333131413261340133513381351.91353135613551348135713471349135816571662165816661655162316481675166316491654169216731668 |
| Schmelzpunkt | 17.88°C (estimate) |
| Dampfdruck | 1.97Pa at 20℃ |
| FEMA | 2311 | CITRONELLYL ACETATE |
| Flammpunkt | 218 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Colorless liquid |
| Geruch | fruity odor |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 57 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCE |
| InChI | 1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 |
| InChIKey | JOZKFWLRHCDGJA-UHFFFAOYSA-N |
| SMILES | CC(CCOC(C)=O)CC\C=C(\C)C |
| LogP (Verteilungskoeffizient) | 4.9 at 25℃ |
| CAS Datenbank | 150-84-5(CAS DataBase Reference) |
| NIST chemische Informationen | Citronellyl acetate(150-84-5) |
| EPA chemische Informationen | Citronellol acetate (150-84-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (> 99.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (14.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H411 (97.6%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2000 reports by companies from 17 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: 6-Octen-1-ol, 3,7-dimethyl-, acetateRegulation (EC) No 1831/2003 (amended)6-Octen-1-ol, 3,7-dimethyl-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 10-01-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/5472Citronellyl acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, acetate: Human health tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (> 99.9%)Eye Irrit. 2 (14.5%)Aquatic Chronic 2 (97.6%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29153900 |
| RTECS-Nr. | RH3422500 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orl-rat: 6800 mg/kg FCTXAV 11,1011,73 |
| Sicherheitshinweise (S) | 24/25-37-26 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported in the oil of citronella, Chamaecyparis lawsoniana Parl, orange juice, lemon juice, lemon and grapefruit peel oil, swangi (Citrus hystrix D.C.), ginger, tarragon, myrtle leaf, nutmeg, Cympogon citralis oil and beer.
Verwenden
Citronellyl acetate is used as a reactant, and oxidized by ruthenium tetroxide catalyst in presence of acetonitrile.
Herstellung & Synthese
synthetische
By esterification of citronellol with acetic acid or acetic anhydride.