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Methylvanillat
METHYL 4-HYDROXY-3-METHOXYBENZOATE · 62-65oC · METHYL VANILLATE · Methylevanillate · MethylVanillate>TIMTEC-BB SBB008281 · RARECHEM AL BF 0101 · Eugenol Impurity 26 · Vanillic acid methyl
Identifikatoren & physikalische Daten
| CAS No. | 3943-74-6 |
|---|---|
| Summenformel | C9H10O4 |
| Durchschnittliche Molmasse | 182,17 g/mol |
| Monoisotopische Masse | 182,0579088 g/mol |
| SMILES | COC(=O)c1ccc(O)c(OC)c1 |
| InChIKey | BVWTXUYLKBHMOX-UHFFFAOYSA-N |
| PubChem CID | 19844 |
| ChEMBL | CHEMBL486214 |
| ChEBI | CHEBI:46477 |
| EC No. | 223-525-9 |
| DTXSID | DTXSID5074345 |
| Lokaler Name | Methylvanillat |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 180 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance Ingredient (Methyl vanillate) -> IFRA transparency List |
| Aromastoffe | EU Flavoring substances |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 64-67 °C (lit.) |
| Siedepunkt | 285-287 °C (lit.) |
| Dichte | 1.2481 (rough estimate) |
| Brechungsindex | 1.4500 (estimate) |
| Flammpunkt | 285-287°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform and methanol. |
| Aggregatzustand | Powder and Granules |
| pKa (Säurekonstante) | 8.36±0.18(Predicted) |
| Farbe | Pale yellow to beige |
| Geruch | at 100.00 %. warm spicy vanilla guaiacol phenolic carnation |
| Geruchsart | vanilla |
| Biologische Quelle | synthetic |
| BRN | 1369113 |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 |
| InChIKey | BVWTXUYLKBHMOX-UHFFFAOYSA-N |
| SMILES | COC(=O)c1ccc(O)c(OC)c1 |
| LogP (Verteilungskoeffizient) | 2.231 (est) |
| CAS Datenbank | 3943-74-6(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester(3943-74-6) |
| EPA chemische Informationen | Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester (3943-74-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 82.7% (235 of 284) of all reports.WarningH315 (16.9%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 284 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-hydroxy-3-methoxy-, methyl esterCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, 4-hydroxy-3-methoxy-, methyl ester: Environment tier I assessment |
| Hazard Classes and Categories | Skin Irrit. 2 (16.9%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| RTECS-Nr. | DH2430000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Methyl Vanillate maintains antimicrobial properties due to the phenylpropanoid moiety in the structure.