Methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate

Base Information

• Chemical Name: Methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate
• CAS No.: 146464-90-6
• Molecular Formula: C14H14O4
• Molecular Weight: 246.263
• European Community (EC) Number: 695-816-2
• Mol file: 146464-90-6.mol

Synonyms:146464-90-6;methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate;alpha-Propargylhomoterephthalic Acid Dimethyl Ester;Methyl 4-(1-methoxy-1-oxo-4-pentyn-2-yl)benzoate;SCHEMBL15075286;WPUHVBXXNXFUJZ-UHFFFAOYSA-N;BCP12287;CS-M1825;WFA46490;AKOS015916962;Benzeneacetic acid, 4-(methoxycarbonyl)-?-2-propyn-1-yl-, methyl ester;CS-14076;a-propargylhomoterephthalic acid dimethyl ester;A1-03606;alpha-prop argylhomoterephthalic acid dimethyl ester;Benzeneacetic acid, 4-(methoxycarbonyl)--2-propyn-1-yl-, methyl ester;Benzeneacetic acid, 4-(methoxycarbonyl)-2-propyn-1-yl-, methyl ester;BENZENEACETIC ACID, 4-(METHOXYCARBONYL)-ALPHA-2-PROPYN-1-YL-, METHYL ESTER

Chemical Property of Methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate

Chemical Property:

• Boiling Point: 348.2±32.0 °C(Predicted)
• PSA: 52.60000
• Density: 1.149±0.06 g/cm3(Predicted)
• LogP: 1.75310
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 246.08920892
• Heavy Atom Count: 18
• Complexity: 344

Purity/Quality:

97% ^*data from raw suppliers

4-(methoxycarbonyl)-α-2-propyn-1-yl-Benzeneaceticacidmethylester ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate

There total 4 articles about Methyl 4-(1-methoxy-1-oxopent-4-yn-2-yl)benzoate 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: 87.0%

methyl 4-(2-methoxy-2-oxoethyl)benzoate (52787-14-1) + propargyl bromide (106-96-7) → α-propargylhomoterephthalic acid dimethyl ester (146464-90-6)

Guidance literature:

methyl 4-(2-methoxy-2-oxoethyl)benzoate; propargyl bromide; In tetrahydrofuran; at -10 ℃; Inert atmosphere;

With lithium hexamethyldisilazane; In tetrahydrofuran; at -10 ℃; Temperature; Solvent; Reagent/catalyst;

Reference yield: 65.6%

methyl 4-(2-methoxy-2-oxoethyl)benzoate (52787-14-1) + propargyl bromide (106-96-7) → dipropargyl homoterephthalic acid dimethyl ester (1026380-17-5) + α-propargylhomoterephthalic acid dimethyl ester (146464-90-6)

Guidance literature:

With tetra-(n-butyl)ammonium iodide; potassium carbonate; In N,N-dimethyl acetamide; at 25 - 30 ℃; for 26h; Concentration;

Reference yield:

propargyl bromide (106-96-7) → dipropargyl homoterephthalic acid dimethyl ester (1026380-17-5) + α-propargylhomoterephthalic acid dimethyl ester (146464-90-6)

Guidance literature:

methyl 4-(2-methoxy-2-oxoethyl)benzoate; With sodium hydride; In tetrahydrofuran; at 0 ℃; for 1h;

propargyl bromide; In tetrahydrofuran; at 0 - 20 ℃; for 17h;

With acetic acid; In tetrahydrofuran;

upstream raw materials:

methyl 4-(2-methoxy-2-oxoethyl)benzoate

propargyl bromide

4-(carboxymethyl)benzoic acid

Downstream raw materials:

4-[1-(2,4-Diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-but-3-ynyl]-benzoic acid

4-[1-Carboxy-1-(2,4-diamino-5-methyl-pyrido[2,3-d]pyrimidin-6-ylmethyl)-but-3-ynyl]-benzoic acid

methyl-4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate

10-propargyl-10-deazaaminopterin dimethyl ester