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3-Methoxysalicylalkohol
2-VANILLYL ALCOHOL · O-VANILLYL ALCOHOL · RARECHEM AL BD 0033 · ortho-vanillyl alcohol · 3-methoxysalicyl alcohol · 2-hydroxy-3-methoxybenzylol · 2-(Hydroxymethyl)-6-methoxyphenol · 2-HYDROXY-3-METHOXYBENZYL ALCOHOL
Identifikatoren & physikalische Daten
| CAS No. | 4383-05-5 |
|---|---|
| Summenformel | C8H10O3 |
| Durchschnittliche Molmasse | 154,16 g/mol |
| Monoisotopische Masse | 154,06299418 g/mol |
| SMILES | COc1cccc(CO)c1O |
| InChIKey | OSZHSESNQIMXMZ-UHFFFAOYSA-N |
| PubChem CID | 78088 |
| ChEMBL | CHEMBL3786715 |
| EC No. | 224-488-1 |
| DTXSID | DTXSID80195948 |
| Lokaler Name | 3-Methoxysalicylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 116 |
| Schmelzpunkt | 61-63 °C (lit.) |
| Siedepunkt | 135 °C/0.2 mmHg (lit.) |
| Dichte | 1.1690 (rough estimate) |
| Brechungsindex | 1.4620 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 9.93±0.10(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3 |
| InChIKey | OSZHSESNQIMXMZ-UHFFFAOYSA-N |
| SMILES | C1(CO)=CC=CC(OC)=C1O |
| LogP (Verteilungskoeffizient) | 0.543 (est) |
| CAS Datenbank | 4383-05-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Hydroxy-3-methoxybenzyl alcohol(4383-05-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2909500090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Hydroxy-3-methoxybenzyl alcohol was employed as substrate, to investigate in vitro substrate specificity of UDP-glucose:p-hydroxymandelonitrile-O-glucosyltransferase from Sorghum bicolor (UGT85B1).