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Methyl-(±)-glykolat
Methyl 2-hydroxy-2-phenylacetate · METHYL MANDELATE · DL-mandelate · Compound PDK0221 · METHYL DL-MANDELATE · DL-METHYL MANDELATE · Methyl-(±)-glykolat · (±)-Methyl mandelate
Identifikatoren & physikalische Daten
| CAS No. | 4358-87-6 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | COC(=O)C(O)c1ccccc1 |
| InChIKey | ITATYELQCJRCCK-UHFFFAOYSA-N |
| PubChem CID | 78066 |
| ChEMBL | CHEMBL3039009 |
| ChEBI | CHEBI:180578 |
| EC No. | 212-240-5 |
| DTXSID | DTXSID30871907 |
| Lokaler Name | Methyl-(±)-glykolat |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 150 |
| Schmelzpunkt | 54-56 °C (lit.) |
| Siedepunkt | 135 °C/12 mmHg (lit.) |
| Dichte | 1.1756 |
| Brechungsindex | 1.5351 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clear |
| pKa (Säurekonstante) | 12.19±0.20(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| BRN | 2047558 |
| InChI | 1S/C9H10O3/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8,10H,1H3 |
| InChIKey | ITATYELQCJRCCK-UHFFFAOYSA-N |
| SMILES | COC(=O)C(O)c1ccccc1 |
| CAS Datenbank | 4358-87-6(CAS DataBase Reference) |
| NIST chemische Informationen | Methyl mandelate(4358-87-6) |
| EPA chemische Informationen | Benzeneacetic acid, .alpha.-hydroxy-, methyl ester (4358-87-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29181980 |
| Sicherheitshinweise (S) | 22-24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl DL-Mandelate is a substrate for lipase B from Candida antarctica.