Methyl 4-pentoxybenzoate

Base Information

• Chemical Name: Methyl 4-pentoxybenzoate
• CAS No.: 5416-97-7
• Molecular Formula: C13H18 O3
• Molecular Weight: 222.284
• European Community (EC) Number: 611-104-6
• NSC Number: 7330
• DSSTox Substance ID: DTXSID30278432
• Wikidata: Q82010295
• Mol file: 5416-97-7.mol

Synonyms:5416-97-7;Methyl 4-n-pentyloxybenzoate;methyl 4-pentoxybenzoate;methyl 4-(pentyloxy)benzoate;NSC7330;SCHEMBL1988905;DTXSID30278432;METHYL4-N-PENTYLOXYBENZOATE;NSC 7330;NSC-7330;AKOS008904531;Benzoic acid, 4-pentyloxy-, methyl ester;FT-0737029

Chemical Property of Methyl 4-pentoxybenzoate

Chemical Property:

• Vapor Pressure: 0.000421mmHg at 25°C
• Boiling Point: 316°C at 760 mmHg
• Flash Point: 129.5°C
• PSA: 35.53000
• Density: 1.022g/cm³
• LogP: 3.04220
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

METHYL-4-N-PENTYLOXYBENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCOC1=CC=C(C=C1)C(=O)OC

Technology Process of Methyl 4-pentoxybenzoate

There total 7 articles about Methyl 4-pentoxybenzoate 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: 99.0%

1-Bromopentane (110-53-2) + methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → methyl 4-(pent-1-yl)oxybenzoate (5416-97-7)

Guidance literature:

With potassium carbonate; potassium iodide; In acetone; at 60 ℃;

Reference yield: 88.0%

methyl 4-(4-iodopent-1-yl)oxybenzoate → methyl 4-(pent-1-yl)oxybenzoate (5416-97-7)

Guidance literature:

With [1,3-bis(2,6-di-iso-propylphenyl)imidazol-2-ylidene]copper(I) tert-butoxide; diphenylsilane; 2-tert-butylphenol potassium salt; In 1,4-dioxane; at 25 ℃; for 24h; Inert atmosphere;

DOI:10.1002/anie.201307697

Reference yield: 82.0%

C13H17BrO3 (1612865-70-9) → methyl 4-(pent-1-yl)oxybenzoate (5416-97-7)

Guidance literature:

With [1,3-bis(2,6-di-iso-propylphenyl)imidazol-2-ylidene]copper(I) tert-butoxide; diphenylsilane; 2-tert-butylphenol potassium salt; In 1,4-dioxane; at 25 ℃; for 24h; chemoselective reaction; Inert atmosphere; Glovebox;

DOI:10.1016/j.tet.2014.04.004

upstream raw materials:

1-Bromopentane

methyl 4-hydroxylbenzoate

1-Chloropentane

C₁₃H₁₇BrO₃

Downstream raw materials:

4-(pentyloxy)benzoic acid

4-pentyloxybenzoyl hydrazide

1-[2]naphthyl-3-(4-pentyloxy-phenyl)-propane-1,3-dione

1-(4-pentyloxy-benzoyl)-thiosemicarbazide