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1-Methyl-1-(4-methylcyclohex-3-enyl)ethylisobutyrat
FEMA 3050 · TERPINYL ISOBUTYRATE · TERPINYL ISOBUTYRATE ALPHA · alpha-Terpinyl isobutyrate · P-MENTH-1-EN-8-YL-ISOBUTYRATE · PARA METHYL-1-EN-8-YL ISOBUTYRATE · TERPINYL ISOBUTYRATE 85+% MIXTURE OF & · Terpinyl isobutyrate, mixture of isomers
Identifikatoren & physikalische Daten
| CAS No. | 7774-65-4 |
|---|---|
| Summenformel | C14H24O2 |
| Durchschnittliche Molmasse | 224,34 g/mol |
| Monoisotopische Masse | 224,17763 g/mol |
| SMILES | CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1 |
| InChIKey | SMQUXKIIXFOJKI-UHFFFAOYSA-N |
| PubChem CID | 522673 |
| ChEMBL | CHEMBL4169675 |
| ChEBI | CHEBI:171786 |
| EC No. | 231-878-5 |
| DTXSID | DTXSID50864114 |
| Lokaler Name | 1-Methyl-1-(4-methylcyclohex-3-enyl)ethylisobutyrat |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 287 |
| Duftstoffe | Fragrance Ingredient (Terpinyl isobutyrate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.931-0.9420.943 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | very slightlyinsoluble in watersoluble in alcohols and oils(in ethanol) |
| Siedepunkt | 242.00 °C. @ 760.00 mm Hg242 °C242 °C(lit.) |
| Brechungsindex | 1.457-1.463n20/D 1.461(lit.) |
| Physical Description | clear, colourless liquid |
| FEMA | 3050 | TERPINYL ISOBUTYRATE |
| Flammpunkt | >230 °F |
| Geruch | at 100.00 %. green floral herbal spice fatty bergamot peppery |
| Geruchsart | floral |
| JECFA Number | 371 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| LogP (Verteilungskoeffizient) | 4.55 |
| EPA chemische Informationen | Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester (7774-65-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 7.3% (103 of 1413) of reports.WarningH315 (92.7%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1413 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl esterPropanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (92.7%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | UA2470450 |
Anwendungen & Verwendung
Verwenden
Terpinyl isobutyrate finds a little use in perfume compositions of Rose, Lavender and Geranium types. It is particularly useful in soap perfumes because of its outstanding stability in alkaline media. Small amounts are used in various fruit flavor compositions, in concentrations equal to about 2 to 15 ppm in the finished products.
Herstellung & Synthese
synthetische
By esterification of terpineol with isobutyric acid