HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,7-Dimethyloct-6-enylisobutyrat
FEMA 2313 · 3,7-diMethyloct-6-en-1-yl isobutyrate · RHODINYL ISOBUTYRATE · CITRONELLYLISOBUTYRAT · CITRONELLYL ISOBUTYRATE · CITRONELLYLISOBUTYRATEFCC · CITRONELLYL 2-METHYLPROPIONATE · 3,7-Dimethyloct-6-enylisobutyrat
Identifikatoren & physikalische Daten
| CAS No. | 97-89-2 |
|---|---|
| Summenformel | C14H26O2 |
| Durchschnittliche Molmasse | 226,35 g/mol |
| Monoisotopische Masse | 226,19328007 g/mol |
| SMILES | CC(C)=CCCC(C)CCOC(=O)C(C)C |
| InChIKey | ZGPPERKMXSGYRK-UHFFFAOYSA-N |
| PubChem CID | 60985 |
| ChEBI | CHEBI:171867 |
| EC No. | 202-616-7 |
| DTXSID | DTXSID7052652 |
| Lokaler Name | 3,7-Dimethyloct-6-enylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 4,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 225 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| SpringerMaterials Properties | Surface tension |
| Duftstoffe | Fragrance Ingredient (Citronellyl isobutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.870-0.8800.875 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | miscible with alcohol, chloroform, ether, most fixed oilsinsoluble in water1 ml in 6 ml 80% alcohol gives clear soln (in ethanol) |
| Siedepunkt | 249.00 °C. @ 760.00 mm Hg249 °C253 °C(lit.) |
| Brechungsindex | 1.440-1.448n20/D 1.442(lit.) |
| Physical Description | colourless liquid/rosy-fruity odour |
| Schmelzpunkt | -22.4°C (estimate) |
| Dampfdruck | 1.9Pa at 25℃ |
| FEMA | 2313 | CITRONELLYL ISOBUTYRATE |
| Flammpunkt | >230 °F |
| Geruch | at 100.00 %. sweet fruity floral geranium tropical |
| Geruchsart | fruity |
| Biologische Quelle | synthetic |
| JECFA Number | 71 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,12-13H,6,8-10H2,1-5H3 |
| InChIKey | ZGPPERKMXSGYRK-UHFFFAOYSA-N |
| SMILES | CC(CCOC(=O)C(C)C)CC\C=C(\C)C |
| LogP (Verteilungskoeffizient) | 5.415 at 25℃ |
| EPA chemische Informationen | Citronellyl isobutyrate (97-89-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for > 99.9% (1633 of 1634) of all reports.Not ClassifiedAggregated GHS information provided per 1634 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl esterREACH registered substance: 3,7-dimethyloct-6-enyl isobutyrate (EC: 202-616-7)Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-methyl-, 3,7-dimethyl-6-octenyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported in Ceylon citronella oil.
Herstellung & Synthese
synthetische
By direct esterification of citronellol with isobutyric acid via azeotropic conditions or using isobutyric anhydride.