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p-Methoxybenzylacetat
p-methoxybenzyl · Para Anisyl Acetate · 4-METHOXYBENZYL ACETATE · p-anisyl acetate · BENZENEMETHANOL, 4-METHOXY-, ACETATE · Cassie ketone · P-METHOXYBENZYL ACETATE · FEMA 2098
Identifikatoren & physikalische Daten
| CAS No. | 104-21-2 |
|---|---|
| Summenformel | C10H12O3 |
| Durchschnittliche Molmasse | 180,2 g/mol |
| Monoisotopische Masse | 180,07864424 g/mol |
| SMILES | COc1ccc(COC(C)=O)cc1 |
| InChIKey | HFNGYHHRRMSKEU-UHFFFAOYSA-N |
| PubChem CID | 7695 |
| ChEMBL | CHEMBL3184606 |
| ChEBI | CHEBI:193729 |
| EC No. | 203-185-8 |
| DTXSID | DTXSID1044770 |
| Lokaler Name | p-Methoxybenzylacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 160 |
| SpringerMaterials Properties | Surface tension |
| Duftstoffe | Fragrance Ingredient (p-Anisyl acetate) -> IFRA transparency List |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.104-1.1111.107 g/mL at 25 °C(lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in water, glycerol, propylene glycolsoluble in organic solvents, oilsmiscible at room temperature (in ethanol)1.982g/L(25 ºC) |
| Siedepunkt | 137.00 °C. @ 12.00 mm Hg235 °C137-139 °C12 mm Hg(lit.) |
| Schmelzpunkt | 84 °C |
| Brechungsindex | 1.511-1.517n20/D 1.513(lit.) |
| Physical Description | LiquidSolidcolourless to pale yellow liquid with a floral, fruity, balsamic odour |
| Dampfdruck | 12Pa at 20℃ |
| FEMA | 2098 | P-ANISYL ACETATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| Geruch | at 100.00 %. sweet powdery balsam vanilla fruity plum cherry tonka |
| Geruchsart | powdery |
| Biologische Quelle | synthetic |
| JECFA Number | 873 |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3 |
| InChIKey | HFNGYHHRRMSKEU-UHFFFAOYSA-N |
| SMILES | COc1ccc(COC(C)=O)cc1 |
| LogP (Verteilungskoeffizient) | 1.9 at 35℃ |
| CAS Datenbank | 104-21-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzenemethanol, 4-methoxy-, acetate(104-21-2) |
| EPA chemische Informationen | 4-Methoxybenzenemethanol, acetate (104-21-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 75.1% (1304 of 1736) of all reports.WarningH315 (18.8%): 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 1736 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenemethanol, 4-methoxy-, acetateCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzenemethanol, 4-methoxy-, 1-acetate is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanol, 4-methoxy-, 1-acetate 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)REACH registered substance: p-methoxybenzyl acetate (EC: 203-185-8)Benzenemethanol, 4-methoxy-, acetate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (18.8%)Skin Irrit. 2 (90.4%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29153900 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Occurrence
Reported found in vanilla and currants.
Verwenden
Perfumery, flavoring.
Herstellung & Synthese
synthetische
May be prepared by the reaction of anisic alcohol with acetic anhydride