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Methyl-p-anisat
METHYL 4-METHOXYBENZOATE · METHYL P-ANISATE · FEMA 2679 · METHYL P-METHOXYBENZOATE · Methyl anisate, 10 mM in DMSO · METHYL ANISATE · Methyl-p-anisat · METHYL 4-ANISATE
Identifikatoren & physikalische Daten
| CAS No. | 121-98-2 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | COC(=O)c1ccc(OC)cc1 |
| InChIKey | DDIZAANNODHTRB-UHFFFAOYSA-N |
| PubChem CID | 8499 |
| ChEMBL | CHEMBL1762668 |
| ChEBI | CHEBI:86903 |
| EC No. | 204-513-2 |
| DTXSID | DTXSID7047645 |
| Lokaler Name | Methyl-p-anisat |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| Stoffklassen | Other Classes -> Esters, Other |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance Ingredient (Methyl anisate) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 2.27 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 0.643 mg/mL at 20 °Cvery slightly soluble in watersoluble in organic solvents, oilssoluble (in ethanol)Chloroform, Methanol (Slightly)643.1mg/L(20 ºC) |
| Siedepunkt | 244.00 to 245.00 °C. @ 760.00 mm Hg255 °C244-245 °C (lit.) |
| Schmelzpunkt | 48 °C47-51 °C (lit.) |
| Physical Description | White crystalline solid[Sigma-Aldrich MSDS]white crystals with a sweet, floral odour |
| Dichte | 1.1708 (rough estimate) |
| Brechungsindex | 1.5224 (estimate) |
| FEMA | 2679 | METHYL ANISATE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Solid |
| Farbe | Plates from alcohol. Flakes from EtOH or Et2O |
| Geruch | at 100.00 %. herbal anise sweet |
| Geruchsart | anisic |
| Biologische Quelle | synthetic |
| JECFA Number | 884 |
| BRN | 2208571 |
| Dielektrizitätskonstante | 4.3(33℃) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H10O3/c1-11-8-5-3-7(4-6-8)9(10)12-2/h3-6H,1-2H3 |
| InChIKey | DDIZAANNODHTRB-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(OC)cc1 |
| LogP (Verteilungskoeffizient) | 2.27 |
| CAS Datenbank | 121-98-2(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-methoxy-, methyl ester(121-98-2) |
| EPA chemische Informationen | Benzoic acid, 4-methoxy-, methyl ester (121-98-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (170 of 170) of all reports.Not ClassifiedAggregated GHS information provided per 170 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-methoxy-, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Benzoic acid, 4-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A mild skin irritant[RTECS] Fragrance ingredient with positive human patch test results (1 of 182 patients), but insufficient data to classify as established contact allergen in humans[EC: SCCS] Safe when used as a flavoring agent in food[JECFA] A mild skin irritant[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| RTECS-Nr. | BZ4925000 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | LD50 orl-rat: >5 g/kg FCTXAV 14,481,76 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Methyl anisate is the methyl ester of p-anisic acid.
Occurrence
Reported found in the mushroom variety Trametes graveolens, feyoa fruit and peel (Feijoa sellowiana), white wine, cocoa, tea, guava, starfruit, Bourbon vanilla, Tahiti vanilla, mountain papaya, sapodilla fruit and Illicium verum.
Verwenden
Methyl p-anisate has been used as a standard for the quantification of odorant compounds in French mimosa absolute oil by GC-Sniffing.
Herstellung & Synthese
synthetische
By esterification of anisic acid with methanol or from sodium anisate, dimethyl sulfate and small amounts of methanol.