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4-Methoxybenzylphenylacetat
4-methoxybenzyl · FEMA 3740 · Anisyl phenylacetate · p-Anisyl phenylacetate · PARA ANISYL PHENYL ACETATE · ANISYL PHENYLACETATE 97+% · 4-Methoxybenzylphenylacetat · p-methoxybenzylphenylacetate
Identifikatoren & physikalische Daten
| CAS No. | 102-17-0 |
|---|---|
| Summenformel | C16H16O3 |
| Durchschnittliche Molmasse | 256,3 g/mol |
| Monoisotopische Masse | 256,10994437 g/mol |
| SMILES | COc1ccc(COC(=O)Cc2ccccc2)cc1 |
| InChIKey | VCYWCSZLXMMLLE-UHFFFAOYSA-N |
| PubChem CID | 7599 |
| ChEBI | CHEBI:193411 |
| EC No. | 203-010-5 |
| DTXSID | DTXSID5059246 |
| Lokaler Name | 4-Methoxybenzylphenylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 19 |
| Formalladung | 0 |
| Komplexität | 263 |
| Duftstoffe | Fragrance Ingredient (Anisyl phenylacetate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.125-1.1331.128 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in organic solvents, oilsmiscible at room temperature (in ethanol)organic solvents: soluble(lit.)512.6mg/L(25 ºC) |
| Siedepunkt | 370.00 °C. @ 760.00 mm Hg370 °C370 °C (lit.) |
| Brechungsindex | 1.553-1.563n20/D 1.559 |
| Physical Description | colourless oily liquid with a faint, honey-like, balsamic-rosy odour |
| FEMA | 3740 | ANISYL PHENYLACETATE |
| Flammpunkt | >230 °F |
| Geruch | at 100.00 %. anise honey balsam woody |
| Geruchsart | anisic |
| Biologische Quelle | synthetic |
| JECFA Number | 876 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C16H16O3/c1-18-15-9-7-14(8-10-15)12-19-16(17)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3 |
| InChIKey | VCYWCSZLXMMLLE-UHFFFAOYSA-N |
| SMILES | COc1ccc(COC(=O)Cc2ccccc2)cc1 |
| LogP (Verteilungskoeffizient) | 3.66 |
| EPA chemische Informationen | Benzeneacetic acid, (4-methoxyphenyl)methyl ester (102-17-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.Not ClassifiedAggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzeneacetic acid, (4-methoxyphenyl)methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzeneacetic acid, (4-methoxyphenyl)methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzeneacetic acid, (4-methoxyphenyl)methyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2916397700 |
| RTECS-Nr. | AJ3000000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orl-rat: >5 g/kg FCTXAV 18,651,80 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 12 - Non Combustible Liquids |
Herstellung & Synthese
synthetische
From anisyl alcohol and phenylacetic acid by direct esterification