Anethole oxide

Base Information

• Chemical Name: Anethole oxide
• CAS No.: 50618-02-5
• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.204
• European Community (EC) Number: 831-775-0
• UNII: V01850G5GA
• Nikkaji Number: J540.066J
• Wikidata: Q27291357
• Mol file: 50618-02-5.mol

Synonyms:anethole epoxide;anethole oxide;trans-Anethole epoxide;trans-anethole oxide

Chemical Property of Anethole oxide

Chemical Property:

• Vapor Pressure: 0.0322mmHg at 25°C
• Boiling Point: 251.6°Cat760mmHg
• Flash Point: 100.1°C
• Density: 1.076g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(O1)C2=CC=C(C=C2)OC
• Isomeric SMILES: C[C@H]1[C@@H](O1)C2=CC=C(C=C2)OC

Technology Process of Anethole oxide

There total 17 articles about Anethole oxide 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: 96.0%

E-1-(4'-methoxyphenyl)prop-1-ene (4180-23-8,25086-72-0,63589-56-0) → trans-β-methyl-4-methoxystyrene oxide (50618-02-5,51410-46-9,52741-29-4,69262-97-1,106026-79-3)

Guidance literature:

With oxone||potassium monopersulfate triple salt; water; sodium hydrogencarbonate; In acetone; acetonitrile; at 0 ℃; for 1.5h; diastereoselective reaction;

DOI:10.1021/acs.orglett.0c00072

Reference yield: 93.0%

2-Bromo-1-(4-methoxy-phenyl)-propan-1-ol (82947-15-7,82947-17-9) → trans-β-methyl-4-methoxystyrene oxide (50618-02-5,51410-46-9,52741-29-4,69262-97-1,106026-79-3)

Guidance literature:

With potassium hydroxide; at 5 ℃; for 0.25h;

Reference yield: 40.0%

cis-Anethole (25679-28-1,25086-72-0,63589-56-0) → cis-4-methoxy-β-methylstyrene oxide (50618-02-5,51410-46-9,52741-29-4,69262-97-1,106026-79-3)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; for 0.166667h;

DOI:10.1021/jo00062a006

upstream raw materials:

E-1-(4'-methoxyphenyl)prop-1-ene

cis-Anethole

1-methoxy-4-(prop-1-yn-1-yl)benzene

4-methoxyphenylacetylen

Downstream raw materials:

erythro-anethole glycol

4-methoxybenzyl methyl ketone

(±)-(1R,2R)-1-(4-methoxyphenyl)propane-1,2-diol

(1SR,2RS)-1-(4-methoxy-phenyl)-propane-1,2-diol

Refernces

Acid-Catalyzed Hydrolysis of cis- and trans-Anethole Oxides: Discrete Carbocation Intermediates and Syn/Anti Hydration Ratios

10.1021/jo00062a006

The study revealed that the acid-catalyzed hydrolysis of trans-anethole oxide is significantly faster than that of its cis isomer, with a difference in reactivity attributed to steric interactions in the transition state. The researchers trapped carbocation intermediates using azide ion and found identical diol and azide product mixtures from both epoxides, suggesting a common discrete carbocation intermediate. The study concluded that the reactions proceed via a common, discrete carbocation intermediate, with the ratios of syn vs anti hydration being determined by the partitioning reactions of this intermediate.

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