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Phenethylisovalerat
PHENETHYL ISOVALERATE · Butanoic acid, 3-methyl-, 2-phenylethyl ester · PHENYLETHYL ISOVALERATE · FEMA 2871 · Phenethylisovalerat · Phenethyl isopentanoate · Phenethyl3-methylbutyrate · PHENYLETHYL ISOPENTANOATE
Identifikatoren & physikalische Daten
| CAS No. | 140-26-1 |
|---|---|
| Summenformel | C13H18O2 |
| Durchschnittliche Molmasse | 206,28 g/mol |
| Monoisotopische Masse | 206,13067981 g/mol |
| SMILES | CC(C)CC(=O)OCCc1ccccc1 |
| InChIKey | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| PubChem CID | 8792 |
| EC No. | 205-406-3 |
| DTXSID | DTXSID2059693 |
| Lokaler Name | Phenethylisovalerat |
Chemische & physikalische Eigenschaften
| XLogP | 3,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 181 |
| SpringerMaterials Properties | Surface tension |
| Duftstoffe | Fragrance Ingredient (Phenethyl isovalerate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.973-0.9760.974 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oils1 mL in 3 ml 80% ethanol (in ethanol) |
| Siedepunkt | 263.00 to 264.00 °C. @ 760.00 mm Hg263 °C268 °C(lit.) |
| Brechungsindex | 1.482-1.487n20/D 1.485(lit.) |
| Physical Description | Colourless to slighty yellow liquidfruity or rose-like odour |
| Dampfdruck | 0.943Pa at 25℃ |
| FEMA | 2871 | PHENETHYL ISOVALERATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to sltly yellow liquid |
| Geruch | fruity, rosy odor |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 994 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| InChIKey | JIMGVOCOYZFDKB-UHFFFAOYSA-N |
| SMILES | CC(C)CC(=O)OCCc1ccccc1 |
| LogP (Verteilungskoeffizient) | 3.972 |
| CAS Datenbank | 140-26-1(CAS DataBase Reference) |
| EPA chemische Informationen | Butanoic acid, 3-methyl-, 2-phenylethyl ester (140-26-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 74.1% (326 of 440) of all reports.H411 (25.9%): 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 440 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-methyl-, 2-phenylethyl esterRegulation (EC) No 1831/2003 (amended)REACH registered substance: Phenethyl isovalerate (EC: 205-406-3)Butanoic acid, 3-methyl-, 2-phenylethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Butanoic acid, 3-methyl-, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (25.9%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29156000 |
| RTECS-Nr. | NY1511500 |
| Toxizität | LD50 orl-rat: 6220 mg/kg VPITAR 33(5),48,74 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in peppermint oil, spearmint oil, Scotch spearmint oil, beer, grape brandy, cognac, cider and lamb’s lettuce.
Herstellung & Synthese
synthetische
By esterification of phenethyl alcohol with isovaleric acid.