Propenylguaiacol

Base Information

• Chemical Name: Propenylguaiacol
• CAS No.: 97-54-1
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 29095000
• DSSTox Substance ID: DTXSID7022413
• Wikidata: Q420043
• ChEMBL ID: CHEMBL2135887
• Mol file: 97-54-1.mol

Synonyms:2-methoxy-4-prop-1-enylphenol;Propenylguaiacol;Phenol, 2-methoxy-4-(propenyl)-;CHEBI:18224;2-methoxy-4-propenyl-Phenol;DTXSID7022413;Epitope ID:114092;4-propenyl-2-methoxyphenol;CIS/TRANS-ISOEUGENOL;4-isopropenyl-2-methoxy-phenol;CHEMBL2135887;AKOS028108450;Isoeugenol 2000 microg/mL in Acetonitrile;4-hydroxy-3-methoxy-1-propen-1-yl benzene;FT-0627411;Q420043

Chemical Property of Propenylguaiacol

Chemical Property:

• Appearance/Colour: light yellow-green viscous liquid
• Vapor Pressure: <0.01 mm Hg ( 20 °C)
• Melting Point: -10 °C
• Refractive Index: n20/D 1.575(lit.)
• Boiling Point: 266.64 °C at 760 mmHg
• PKA: 10.10±0.31(Predicted)
• Flash Point: 122.907 °C
• PSA: 29.46000
• Density: 1.074 g/cm³
• LogP: 2.43390
• Storage Temp.: 0-6°C
• Solubility.: Benzene (Slightly), Chloroform, Methanol (Sparingly)
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

Isoeugenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38-43
• Safety Statements: 26-36-36/37-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC1=CC(=C(C=C1)O)OC
• General Description: Isoeugenol is a phenolic compound structurally related to methylisoeugenol, characterized by a methoxy and a propenyl group attached to a benzene ring. It is a metabolite identified in the oxidative metabolism of methylisoeugenol and shares similarities in its chemical structure, including the presence of reactive intermediates that may have toxicological significance. The study underscores its formation alongside other metabolites, suggesting its role in the metabolic pathways of related compounds across different species.

Technology Process of Propenylguaiacol

There total 86 articles about Propenylguaiacol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 19.3%

3-Hydroxy-1-methoxy-2-(2-methoxy-phenoxy)-1-(4-hydroxy-3-methoxy-phenyl)-propan (95316-34-0) → 2-methoxy-4-n-propylphenol (2785-87-7) + 2-methoxy-4-propenylphenol (97-54-1) + 2-methoxy-phenol (90-05-1)

Guidance literature:

With 10% nickel/activated carbon; hydrogen; In 1,4-dioxane; at 150 ℃; for 2h; under 15001.5 Torr; Autoclave;

DOI:10.1002/cssc.201601273

Reference yield:

lignin (9005-53-2) → 1,3-dimethoxy-2-hydroxy-benzene (91-10-1) + 2-methoxy-4-n-propylphenol (2785-87-7) + 2-methoxy-4-propenylphenol (97-54-1) + 1-(4-hydroxy-3,5-dimethoxy-phenyl)-ethanone (2478-38-8) + 3-methoxy-4-hydroxystyrene (7786-61-0,31853-85-7) + trans-coniferyl aldehyde (458-36-6) + 3-Guaiacylpropanol (2305-13-7) + 1-(4-hydroxy-3-methoxyphenyl)2-propanone (2503-46-0) + Homovanillic acid (306-08-1) + 4-ethylsyringol (14059-92-8) + 1-(4-hydroxy-3-methoxyphenyl)-2-propene-1-one (2983-65-5) + 1-(4-hydroxy-3,5-dimethoxyphenyl)propan-1-one (5650-43-1) + 1-(3-methoxy-4-hydroxyphenyl)ethanone (498-02-2)

Guidance literature:

With water; HUSY (Si/Al=15); at 250 ℃; for 2h; under 5250.53 Torr; Product distribution / selectivity; Inert atmosphere;

Reference yield:

lignin acetosolv type → 4-n-Propylphenol (645-56-7) + 2-Methoxy-4-methylphenol (93-51-6) + 2-methoxy-4-n-propylphenol (2785-87-7) + 2-methoxy-4-propenylphenol (97-54-1) + 4-Ethylguaiacol (2785-89-9) + homovanillyl alcohol (2380-78-1) + 4-propylbenzene-1,2-diol (2525-02-2) + benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) + 2-methoxy-phenol (90-05-1) + 4-methyl-1,2-dihydroxybenzene (452-86-8)

Guidance literature:

With 5% palladium on Al₂O₃; hydrogen; In water; at 25 - 310 ℃; for 1h; under 37503.8 Torr; Autoclave;

upstream raw materials:

4-allylguaiacol

α-methyl-(E)-ferulic acid

pinoresinol

ethylmagnesium iodide

Downstream raw materials:

(E)-1-(4-acetoxy-3-methoxyphenyl)-1-propene

1-formyloxy-2-methoxy-4-propenyl-benzene

ethyl isoeugenol

2-methoxy-4-propylcyclohexane-1-ol

Refernces

Metabolism of methylisoeugenol in liver microsomes of human, rat, and bovine origin

10.1124/dmd.111.038851

The research investigates the oxidative metabolism of methylisoeugenol, a minor constituent of essential oils and an FDA-approved food additive, using liver microsomes from human, rat, and bovine origins. The study aims to identify and quantify the metabolites formed, particularly focusing on potential reactive intermediates that could have adverse effects. Key chemicals involved in the research include methylisoeugenol itself, various reagents for synthesis and analysis such as acetone, CDCl3, dimethyl sulfoxide (DMSO), and NADPH-regenerating system components like glucose-6-phosphate dehydrogenase. The metabolites identified include 3'-hydroxymethylisoeugenol, isoeugenol, isochavibetol, 6-hydroxymethylisoeugenol, and others, with notable differences in metabolic patterns between species. The study highlights the formation of reactive metabolites such as 3'-oxomethylisoeugenol and 1',2'-dihydroxymethylisoeugenol, suggesting the need for further investigation into their potential toxicological implications.

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