1'-Acetoxyestragole

Base Information

• Chemical Name: 1'-Acetoxyestragole
• CAS No.: 61691-82-5
• Molecular Formula: C12H14 O3
• Molecular Weight: 206.241
• Hs Code.: 2915390090
• DSSTox Substance ID: DTXSID80977261
• Nikkaji Number: J66.017E
• Wikidata: Q82962390
• Mol file: 61691-82-5.mol

Synonyms:1'-acetoxyestragole

Chemical Property of 1'-Acetoxyestragole

Chemical Property:

• Vapor Pressure: 0.00215mmHg at 25°C
• Refractive Index: 1.5080 (estimate)
• Boiling Point: 289.8°C at 760 mmHg
• Flash Point: 117.1°C
• PSA: 35.53000
• Density: 1.057g/cm³
• LogP: 2.48540
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

1'-ACETOXYESTRAGOLE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC(C=C)C1=CC=C(C=C1)OC

Technology Process of 1'-Acetoxyestragole

There total 12 articles about 1'-Acetoxyestragole 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: 98.0%

1-(4-methoxylphenyl)-2-propen-1-ol (51410-44-7) + acetyl chloride (75-36-5) → 1'-acetoxyestragole (61691-82-5)

Guidance literature:

With triethylamine; In dichloromethane; Inert atmosphere; Cooling with ice;

DOI:10.1002/chem.201805208

Reference yield: 80.0%

1-(4-methoxylphenyl)-2-propen-1-ol (51410-44-7) + acetic anhydride (108-24-7) → 1'-acetoxyestragole (61691-82-5)

Guidance literature:

With pyridine;

DOI:10.2174/157017811799304151

Reference yield: 75.0%

vinyl magnesium bromide (1826-67-1) + 4-methoxy-benzaldehyde (123-11-5) + acetyl chloride (75-36-5) → 1'-acetoxyestragole (61691-82-5)

Guidance literature:

vinyl magnesium bromide; 4-methoxy-benzaldehyde; In diethyl ether; for 3h; cooling;

acetyl chloride; In diethyl ether; for 20h;

DOI:10.1139/V06-140

upstream raw materials:

1-(4-methoxylphenyl)-2-propen-1-ol

acetic anhydride

(E)-4-methoxycinnamyl acetate

vinyl magnesium bromide

Downstream raw materials:

(E)-N-benzyl-3-(4-methoxyphenyl)-2-propen-1-amine

(E)-2-(3-(4-methoxyphenyl)allyl)-4-methyl-2-phenyloxazol-5(2H)-one

(S)-1-(1-(4-methoxyphenyl)allyl)-4-phenylpiperazine