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Phenethylphenylacetat
PHENYL ETHYL PHENYL ACETATE · phenethyl · FEMA 2866 · Phenethyl 2-phenylacetate · Phenyl Ethyl Phenyl · Benzylcarbinyl a-toluate · AI3-00817 · AI3 00817 AI300817
Identifikatoren & physikalische Daten
| CAS No. | 102-20-5 |
|---|---|
| Summenformel | C16H16O2 |
| Durchschnittliche Molmasse | 240,3 g/mol |
| Monoisotopische Masse | 240,11502975 g/mol |
| SMILES | O=C(Cc1ccccc1)OCCc1ccccc1 |
| InChIKey | ZOZIRNMDEZKZHM-UHFFFAOYSA-N |
| PubChem CID | 7601 |
| ChEMBL | CHEMBL3183441 |
| ChEBI | CHEBI:173735 |
| EC No. | 203-013-1 |
| DTXSID | DTXSID0044494 |
| Lokaler Name | Phenethylphenylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 237 |
| Duftstoffe | Fragrance Ingredient (Phenethyl phenylacetate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.079-1.0821.082 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Insoluble in watersoluble in oils1 mL in 4 mL 90% ethanol (in ethanol)1g/L in organic solvents at 20 ℃15.56-22mg/L at 20-22℃ |
| Siedepunkt | 324.00 to 325.00 °C. @ 760.00 mm Hg325 °C325 °C(lit.) |
| Schmelzpunkt | 28 °C28 °C(lit.) |
| Brechungsindex | 1.545-1.551n20/D 1.55(lit.) |
| Physical Description | LiquidSolidColourless to slighty yellow liquid or crystalline massrose-hyacinth type odour |
| Dampfdruck | 0.025-8Pa at 20-25℃ |
| FEMA | 2866 | PHENETHYL PHENYLACETATE |
| Flammpunkt | >230 °F |
| Aggregatzustand | powder to lump to clear liquid |
| pKa (Säurekonstante) | 0[at 20 ℃] |
| Farbe | Colorless to sltly yellow liquid |
| Geruch | rosy, hyacinth odor |
| Geruchsart | floral |
| Biologische Quelle | synthetic |
| JECFA Number | 999 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2 |
| InChIKey | ZOZIRNMDEZKZHM-UHFFFAOYSA-N |
| SMILES | O(CCc2ccccc2)C(=O)Cc1ccccc1 |
| LogP (Verteilungskoeffizient) | 3.8-3.827 at 25-35℃ |
| CAS Datenbank | 102-20-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzeneacetic acid, 2-phenylethyl ester(102-20-5) |
| EPA chemische Informationen | Benzeneacetic acid, 2-phenylethyl ester (102-20-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.1% (21 of 1880) of reports.H411 (96.8%): 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 1880 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, 2-phenylethyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzeneacetic acid, 2-phenylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzeneacetic acid, 2-phenylethyl 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: 12-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/12827Phenylethyl phenylacetate: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzeneacetic acid, 2-phenylethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Aquatic Chronic 2 (96.8%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | AJ3255000 |
| R-Sätze (R) | 36/38 |
| Toxizität | LD50 orl-rat: 15 g/kg FCTXAV 2,327,64 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse |
Anwendungen & Verwendung
Occurrence
Has apparently not been reported to occur in nature.
Verwenden
Phenethyl Phenylacetate is a flavoring agent that is a colorless or pale yellow liquid, with an odor resembling roses and hyacinth, which becomes solid at
Herstellung & Synthese
synthetische
By esterification of phenylacetic acid with phenethyl alcohol in the presence of H2SO4; also by direct esterification in the presence of gaseous HCl.