Isopentylphenylacetat
isopentyl · ISOAMYL PHENYLACETATE · AMYL PHENYL ACETATE · FEMA 2081 · ISOAMYL ALPHA-TOLUATE · METHYL BUTYL PHENYL ACETATE · PHENYLACETIC ACID ISOAMYL ESTER · Benzeneacetic acid, 3-methylbutyl ester
Identifikatoren & physikalische Daten
| CAS No. | 102-19-2 |
|---|---|
| Summenformel | C13H18O2 |
| Durchschnittliche Molmasse | 206,28 g/mol |
| Monoisotopische Masse | 206,13067982 g/mol |
| SMILES | CC(C)CCOC(=O)Cc1ccccc1 |
| InChIKey | QWBQBUWZZBUFHN-UHFFFAOYSA-N |
| PubChem CID | 7600 |
| ChEBI | CHEBI:191542 |
| EC No. | 203-012-6 |
| DTXSID | DTXSID2044501 |
| Lokaler Name | Isopentylphenylacetat |
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 (Isoamyl phenylacetate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 3.870 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.975-0.981 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oils1 mL in 1 mL 95% ethanol (in ethanol)63.049mg/L at 25℃ |
| Siedepunkt | 268.00 °C. @ 760.00 mm Hg268 °C268 °C(lit.) |
| Brechungsindex | 1.483-1.490n20/D 1.485(lit.) |
| Physical Description | LiquidColourless liquidsweet musky animal odour with fruity balsamic undertone reminiscent of fresh cocoa beans |
| Dampfdruck | 0.907Pa at 25℃ |
| FEMA | 2081 | ISOAMYL PHENYLACETATE |
| Flammpunkt | >230 °F |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 10.00 % in dipropylene glycol. sweet honey cocoa balsam chocolate castoreum animal |
| Geruchsart | chocolate |
| JECFA Number | 1014 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C13H18O2/c1-11(2)8-9-15-13(14)10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
| InChIKey | QWBQBUWZZBUFHN-UHFFFAOYSA-N |
| SMILES | CC(C)CCOC(=O)Cc1ccccc1 |
| LogP (Verteilungskoeffizient) | 4.08 at 25℃ |
| CAS Datenbank | 102-19-2(CAS DataBase Reference) |
| NIST chemische Informationen | Acetic acid, phenyl-, isopentyl ester(102-19-2) |
| EPA chemische Informationen | Benzeneacetic acid, 3-methylbutyl ester (102-19-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 97.1% (1598 of 1646) of all reports.Not ClassifiedAggregated GHS information provided per 1646 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 3-methylbutyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzeneacetic acid, 3-methylbutyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 3-methylbutyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 28-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17466Benzeneacetic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzeneacetic acid, 3-methylbutyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2915.90.2000 |
| RTECS-Nr. | AJ2945000 |
| R-Sätze (R) | 38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Skin Irrit. 2 |
Anwendungen & Verwendung
Beschreibung
Isoamyl phenylacetate has a sweet, pleasant odor reminiscent of cocoa with a slight birch-tar undertone. May be prepared by esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2S04.
Occurrence
Reported found in peppermint oil.
Verwenden
Used in Carnation and other perfume compositions for its sweetness, fruity, almost rosy notes, delicate floralness and good performance in talcum and other functional products. Finds extensive use in flavor compositions for imitation Butter, Chocolate, Cocoa, Honey, Licorice, Peach, etc. With traces of Castoreum, il introduces interesting effects in Cocoa, and Anethole gives naturalness to Licorice flavoring. Due to its high boiling point, it performs excellently in baked goods.
Herstellung & Synthese
synthetische
By esterification of phenylacetic acid with isoamyl alcohol in the presence of concentrated sulfuric acid; by heating benzyl nitrile and isoamyl alcohol in the presence of excess concentrated H2SO4