Grundinformationen
- Standard-SMILES
COc1cc(CO)ccc1O- InChIKey
ZENOXNGFMSCLLL-UHFFFAOYSA-N- Summenformel
- C8H10O3
- Durchschnittliche Molmasse
- 154,16 g/mol
- Monoisotopische Masse
- 154,06299418
Überblick
Vanillyl alcohol is a monomethoxybenzene that is 2-methoxyphenol substituted by a hydroxymethyl group at position 4. It has a role as a plant metabolite. It is a member of guaiacols and a member of benzyl alcohols.
Namen und Bezeichner
- Bevorzugter Name
- Vanillyl alcohol
- IUPAC
- 4-(hydroxymethyl)-2-methoxyphenol
- Lokaler Name
- 4-Hydroxy-3-methoxybenzylalkohol
- Englischer Name
- Vanillyl alcohol
- Summenformel
- C8H10O3
- Molmasse
- 154.16
Namen und Synonyme
Vanillyl alcohol498-00-04-Hydroxy-3-methoxybenzyl alcohol4-(Hydroxymethyl)-2-methoxyphenolVanillin alcoholVanillic alcohol4-Hydroxy-3-methoxybenzenemethanolFEMA No. 3737X7EA1JUA6MNSC-3993DTXSID20198074V0018
Weitere Namen anzeigen
FEMA 3737VanillylVanillinolVANILLYL ALCOHOL(RG)4-Hydroxy-3-Methoxybenze-neMenthanol4-HYDROXY-3-METHOXYBENZYL ALCOHOL (VANILLYL ALCOHOL)
CHEBI:18353V-0018RefChem:901716DTXCID50120565207-852-4Benzenemethanol, 4-hydroxy-3-methoxy-vanillol4-Hydroxy-3-methoxyphenylmethanol
Datenbank-Bezeichner
- CAS
498-00-0- PubChem CID
- 62348
- DTXSID
DTXSID20198074- ChEMBL
CHEMBL4297450- ChEBI
CHEBI:18353- UNII
- X7EA1JUA6M
- EC Number
- 207-852-4
- Nikkaji
- J28.483A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 49,7 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 116
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
PolymersOther Classes -> Alcohols and Polyols, Other
LogP0.420
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
2 mg/mL at 20 °C
soluble in hot water, organic solvents, oils
soluble (in ethanol)
Boiling Point
312.00 to 313.00 °C. @ 760.00 mm Hg
(decomposes at the melting point)
Melting Point114 - 115 °C
Physical Description
Off-white powder; [Alfa Aesar MSDS]
Solid
white or colourless crystals with a mild, sweet, balsamic, vanilla-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 110 · 110-117 °C (lit.)
- Siedepunkt
- 237.52 °C · 237.52°C (rough estimate)
- Dichte
- 1.169 · 1.1690 (rough estimate)
- Brechungsindex
- 1.462 · 1.4620 (estimate)
- FEMA
- 3737 · 3737 | VANILLYL ALCOHOL
- storage temp.
- Inert atmosphere,Room Temperature
- Löslichkeit
- soluble in Methanol
- Aggregatzustand
- Fine Crystalline Powder
- pka
- 9.75 · 9.75±0.18(Predicted)
- Farbe
- Off-white to beige
- Geruch (Odor)
- 100 % · at 100.00 %. sweet creamy vanilla caramellic coconut graham cracker tonka milky powdery
- Geruchsart
- creamy
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 95 % · Soluble in 95% ethanol (5 %), water, and oils.
- JECFA Number
- 886 · 886
- BRN
- 1910044 · 1910044
- Henry's Law Constant
- 9.6 · 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
- 0.42 · 0.42
- CAS Datenbank
- 498 · 498-00-0(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · 4-Hydroxy-3-methoxybenzyl alcohol(498-00-0)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 58.6% (82 of 140) of all reports.
Warning
H315 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Benzenemethanol, 4-hydroxy-3-methoxy
Commission 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/34654
Benzenemethanol, 4-hydroxy-3-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS] See Vanillin.
Hazard Classes and CategoriesSkin Irrit. 2 (40.7%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29095090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as a flavoring agent; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Anwendungen
Beschreibung4-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.
VerwendenUsed as a flavoring agent. Other possible uses, vanilla, coconut, cream and other dairy nuances, coumarin.
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