Linalylbutyrat
FEMA 2639 · NSC 46144 · Linalylbutyrat · LILYL BUTYRATE · LINALYL BUTYRATE · Linalyl butanoate · LINALYLn-BUTYRATE · Linalool butyrate
Identifikatoren & physikalische Daten
| CAS No. | 78-36-4 |
|---|---|
| Summenformel | C14H24O2 |
| Durchschnittliche Molmasse | 224,34 g/mol |
| Monoisotopische Masse | 224,17763 g/mol |
| SMILES | C=CC(C)(CCC=C(C)C)OC(=O)CCC |
| InChIKey | FHLGUOHLUFIAAA-UHFFFAOYSA-N |
| PubChem CID | 62321 |
| ChEBI | CHEBI:171782 |
| EC No. | 201-109-8 |
| DTXSID | DTXSID20861635 |
| Lokaler Name | Linalylbutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 4,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 8 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 262 |
| Duftstoffe | Fragrance Ingredient (Linalyl butyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.855-0.9050.892 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | soluble in alcohols and oils, slightly soluble in water1 ml in 3 ml 80% alcohol (in ethanol)Almost insoluble in water, soluble in alcohol and oils |
| Siedepunkt | 220.00 to 222.00 °C. @ 760.00 mm Hg232 °C80-82 °C0.2 mm Hg(lit.) |
| Brechungsindex | 1.451-1.456n20/D 1.45(lit.) |
| Physical Description | Liquidcolourless or yellowish liquid with a heavy-fruity, sweet, pear-like odour |
| FEMA | 2639 | LINALYL BUTYRATE |
| Flammpunkt | 218 °F |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Wichte | 0.90 |
| Geruch | at 100.00 %. bergamot fruity banana berry |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 361 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3 |
| InChIKey | FHLGUOHLUFIAAA-UHFFFAOYSA-N |
| SMILES | CCCC(=O)OC(C)(CC\C=C(\C)C)C=C |
| LogP (Verteilungskoeffizient) | 4.90 |
| EPA chemische Informationen | Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester (78-36-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 86.9% (273 of 314) of all reports.H411 (12.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 314 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl esterRegulation (EC) No 1831/2003 (amended)Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Simple esters of linalool: Human health tier II assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (12.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2915.60.5000 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Aquatic Chronic 2 |
Anwendungen & Verwendung
Beschreibung
Linalyl butyrate has a fruity note with a bergamot-like undertone. The flavor reminiscent of certain types of honey on dilution. It is moderately stable.
Occurrence
Reported found in the oil of Artemisia porrecta var. coerulea, lavender oil and kumquat peel oil.
Verwenden
Linalyl butyrate finds use in perfume compositions mainly for Lavender notes in Colognes (Citrus-colognes), Fougères, and in many types of Lilac, Muguet, Cassie, Peony and other floral bases. It is furthermore used in flavor compositions for imitation Banana, Butter, Grape, Honey, Loganberry, Melon, Peach, Pear, Pineapple, Plum, and in Caramel flavors, Citrus blends, fruit complexes, Spice blends, Nut flavors, Rose or other floral types, etc. The concentration is normally low, about 0.1 up to 15 ppm in the finished product.
Herstellung & Synthese
synthetische
Analogous to that of geranyl butyrate.