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1-Pentylallylbutyrat
FEMA 3612 · oct-1-en-3-yl butanoate · EINECS 240-555-8 · 1-octene-3-butyrate · 1-octen-3-olbutyrate · 1-pentylallylbutyrate · l-Octen-3-yl butyrate · 1-Octen-3-yl butyrate
Identifikatoren & physikalische Daten
| CAS No. | 164578-37-4 |
|---|---|
| Summenformel | C12H22O2 |
| Durchschnittliche Molmasse | 198,3 g/mol |
| Monoisotopische Masse | 198,16197994 g/mol |
| SMILES | C=CC(CCCCC)OC(=O)CCC |
| InChIKey | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
| PubChem CID | 27892 |
| ChEBI | CHEBI:169568 |
| EC No. | 240-555-8 |
| DTXSID | DTXSID80864682 |
| Lokaler Name | 1-Pentylallylbutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 4 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 164 |
| Lipide | Fatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701] |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.870-0.8790.87 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oilsslightly soluble in propylene glycolSoluble (in ethanol) |
| Siedepunkt | 225.00 to 227.00 °C. @ 760.00 mm Hg80-81 °C (3.5 mm Hg)225-229°C(lit.) |
| Brechungsindex | 1.423-1.428n20/D 1.4295(lit.) |
| Physical Description | Colourless liquidSweet, fruity, buttery, mushroom aroma |
| Schmelzpunkt | 225-229 °C(lit.) |
| FEMA | 3612 | 1-OCTEN-3-YL BUTYRATE |
| Flammpunkt | 210 °F |
| Geruch | at 10.00 % in dipropylene glycol. fruity floral orchid waxy green privet watery metallic mushroom buttery |
| Geruchsart | mushroom |
| Biologische Quelle | synthetic |
| JECFA Number | 1837 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C12H22O2/c1-4-7-8-10-11(6-3)14-12(13)9-5-2/h6,11H,3-5,7-10H2,1-2H3 |
| InChIKey | LZWFXVJBIZIHCH-UHFFFAOYSA-N |
| SMILES | CCCCCC(OC(=O)CCC)C=C |
| LogP (Verteilungskoeffizient) | 4.53 |
| EPA chemische Informationen | 1-Vinylhexyl butyrate (16491-54-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (1422 of 1422) of all reports.Not ClassifiedAggregated GHS information provided per 1422 reports by companies from 1 notifications to the ECHA C&L Inventory.This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 1-ethenylhexyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Butanoic acid, 1-ethenylhexyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | ET7030000 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
l-Octen-3-yl butyrate has a fruity, buttery, strawberry, mushroom odor.
Occurrence
Reported found in passion fruit, lemon peel oil and lavender oil.