1,5-Dimethyl-1-vinylhex-4-enylisobutyrat
FEMA 2640 · LINALYLISOBUTYRAT · LINALYL ISOBUTYRATE · linaloolisobutyrate · isobutyric acidester · Linalool, isobutyrate · Linalyl 2-methylpropanoate · Linalyl acetate isobutyrate
Identifikatoren & physikalische Daten
| CAS No. | 78-35-3 |
|---|---|
| Summenformel | C14H24O2 |
| Durchschnittliche Molmasse | 224,34 g/mol |
| Monoisotopische Masse | 224,17763 g/mol |
| SMILES | C=CC(C)(CCC=C(C)C)OC(=O)C(C)C |
| InChIKey | JZIARAQCPRDGAC-UHFFFAOYSA-N |
| PubChem CID | 6532 |
| ChEMBL | CHEMBL3185164 |
| ChEBI | CHEBI:171776 |
| EC No. | 201-108-2 |
| DTXSID | DTXSID6047490 |
| Lokaler Name | 1,5-Dimethyl-1-vinylhex-4-enylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 4,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 7 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 272 |
| Duftstoffe | Fragrance Ingredient (Linalyl isobutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.882-0.8881.0013 (rough estimate) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 10 mg/L @ 20 °C (exp)insoluble in watermiscible with alcohol and ether1 ml in 3 ml 80% alcohol (in ethanol) |
| Siedepunkt | 228.00 to 230.00 °C. @ 760.00 mm Hg230 °C305.75°C (rough estimate) |
| Schmelzpunkt | < 25 °C |
| Brechungsindex | 1.446-1.4511.4576 (estimate) |
| Physical Description | Solidcolourless to slightly yellow liquid with a sweet, fresh, rosy odour |
| Dampfdruck | 3.5-6.1Pa at 20-25℃ |
| FEMA | 2640 | LINALYL ISOBUTYRATE |
| Geruch | at 100.00 %. light fruity lavender woody bergamot |
| Geruchsart | fruity |
| JECFA Number | 362 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 5.5 at 30℃ and pH7 |
| NIST chemische Informationen | Linalyl isobutyrate(78-35-3) |
| EPA chemische Informationen | 3,7-Dimethyl-1,6-octadien-3-ol isobutyrate (78-35-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 17.1% (276 of 1615) of reports.H411 (82.9%): 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 1615 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, 1-ethenyl-1,5-dimethyl-4-hexenylesterRegulation (EC) No 1831/2003 (amended)REACH registered substance: 1,5-dimethyl-1-vinylhex-4-enyl isobutyrate (EC: 201-108-2)Propanoic acid, 2-methyl-, 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 (82.9%) |
| TSCA-Inventar-Status | TSCA listed |
Anwendungen & Verwendung
Beschreibung
Linalyl isobutyrate has a light, fruity odor with a lavender note and a sweet flavor reminiscent of black currant. May be synthe sized by esterification of linalool with isobutyric anhydride.
Occurrence
Reported found in the essential oil of Ceylon cinnamon and in lavender oil; a dextrorotatory form has been reported in the oil from leaves of Agathosoma gnidioides and sour cherry.
Verwenden
Linalyl Isobutyrate is a flavoring agent that is a liquid, slightly yellow in color with a fruity odor. it is miscible in alcohol, ether, and chloroform, and insoluble in water. it is obtained by chemical synthesis. it is also termed 3,7-dimethyl-2,6-octadien-3-yl isobutrate.
Herstellung & Synthese
synthetische
By esterification of linalool with isobutyric anhydride.