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4-Hydroxy-3-methoxybenzylalkohol
4-HYDROXY-3-METHOXYBENZYL ALCOHOL · Vanillin alcohol · FEMA 3737 · vanillol · Vanillyl · Vanillinol · VANILLYL ALCOHOL(RG) · 4-HYDROXY-3-METHOXYBENZENEMETHANOL
Identifikatoren & physikalische Daten
| CAS No. | 498-00-0 |
|---|---|
| Summenformel | C8H10O3 |
| Durchschnittliche Molmasse | 154,16 g/mol |
| Monoisotopische Masse | 154,06299418 g/mol |
| SMILES | COc1cc(CO)ccc1O |
| InChIKey | ZENOXNGFMSCLLL-UHFFFAOYSA-N |
| PubChem CID | 62348 |
| ChEMBL | CHEMBL4297450 |
| ChEBI | CHEBI:18353 |
| EC No. | 207-852-4 |
| DTXSID | DTXSID20198074 |
| Lokaler Name | 4-Hydroxy-3-methoxybenzylalkohol |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 116 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| LogP (Verteilungskoeffizient) | 0.420 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 2 mg/mL at 20 °Csoluble in hot water, organic solvents, oilssoluble (in ethanol)soluble in MethanolSoluble in 95% ethanol (5 %), water, and oils. |
| Siedepunkt | 312.00 to 313.00 °C. @ 760.00 mm Hg(decomposes at the melting point)237.52°C (rough estimate) |
| Schmelzpunkt | 114 - 115 °C110-117 °C (lit.) |
| Physical Description | Off-white powder[Alfa Aesar MSDS]Solidwhite or colourless crystals with a mild, sweet, balsamic, vanilla-like odour |
| Dichte | 1.1690 (rough estimate) |
| Brechungsindex | 1.4620 (estimate) |
| FEMA | 3737 | VANILLYL ALCOHOL |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 9.75±0.18(Predicted) |
| Farbe | Off-white to beige |
| Geruch | at 100.00 %. sweet creamy vanilla caramellic coconut graham cracker tonka milky powdery |
| Geruchsart | creamy |
| Biologische Quelle | synthetic |
| JECFA Number | 886 |
| BRN | 1910044 |
| Henry-Konstante | 9.6×104 mol/(m3Pa) at 25℃, McFall et al. (2020) |
| Stabilität | Stable. Incompatible with strong oxidizing agents, strong acids. |
| InChI | 1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 |
| InChIKey | ZENOXNGFMSCLLL-UHFFFAOYSA-N |
| SMILES | COc1cc(CO)ccc1O |
| LogP (Verteilungskoeffizient) | 0.42 |
| CAS Datenbank | 498-00-0(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Hydroxy-3-methoxybenzyl alcohol(498-00-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 58.6% (82 of 140) of all reports.WarningH315 (40.7%): 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 140 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzenemethanol, 4-hydroxy-3-methoxyCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Status: Active Update: 29-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/34654Benzenemethanol, 4-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] A skin and strong eye irritant[Alfa Aesar MSDS] See Vanillin. |
| Hazard Classes and Categories | Skin Irrit. 2 (40.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29095090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
4-hydroxy-3-methoxybenzyl alcohol (also known as vanillyl alcohol) is often used as a deodorant component that is active in preventing the formation of body odor. It can also be used as a flavoring agent. Recent studies have also demonstrated that it has certain pharmacological effects. For example, it has been confirmed that it has certain neuro-protective effects through suppressing the oxidative stress and anti-apoptotic activity in toxin-induced dopaminergic MN9D cells, making it a potential candidate for the treatment of neurodegenerative diseases such as Parkinson’s disease.
Verwenden
Used as a flavoring agent. Other possible uses, vanilla, coconut, cream and other dairy nuances, coumarin.