Benzoic acid, 4-methoxy-, butyl ester

Base Information

• Chemical Name: Benzoic acid, 4-methoxy-, butyl ester
• CAS No.: 6946-35-6
• Molecular Formula: C12H16 O3
• Molecular Weight: 208.257
• Hs Code.: 2918990090
• NSC Number: 57308
• UNII: Y15B4AXR8P
• DSSTox Substance ID: DTXSID90219624
• Nikkaji Number: J460.990E
• Wikidata: Q83096585
• ChEMBL ID: CHEMBL3818741
• Mol file: 6946-35-6.mol

Synonyms:Butyl 4-methoxybenzoate;6946-35-6;Benzoic acid, 4-methoxy-, butyl ester;4-methoxy-benzoic acid butyl ester;Y15B4AXR8P;p-Methoxybenzoic acid butylester;NSC-57308;n-Butyl anisate;butyl p-anisate;NSC57308;NSC 57308;AI3-06073;Butyl 4-methoxybenzoate #;UNII-Y15B4AXR8P;BUTYL P-METHOXYBENZOATE;SCHEMBL516998;CHEMBL3818741;N-BUTYL P-METHOXYBENZOATE;DTXSID90219624;DXKMHDQQRQRYCI-UHFFFAOYSA-N;P-ANISIC ACID, BUTYL ESTER;AKOS015889549

Chemical Property of Benzoic acid, 4-methoxy-, butyl ester

Chemical Property:

• Vapor Pressure: 0.00116mmHg at 25°C
• Refractive Index: 1.5141 (estimate)
• Boiling Point: 299.9°C at 760 mmHg
• Flash Point: 121.8°C
• PSA: 35.53000
• Density: 1.036g/cm³
• LogP: 2.65210
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Benzoic acid, 4-methoxy-, butyl ester

There total 63 articles about Benzoic acid, 4-methoxy-, butyl ester 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%

carbon monoxide (201230-82-2) + para-iodoanisole (696-62-8) + butan-1-ol (71-36-3) → butyl 4-methoxybenzoate (6946-35-6)

Guidance literature:

With triethylamine; polyurea-encapsulated Pd(OAc)2; at 90 ℃;

DOI:10.1039/b200677b

Reference yield: 96.0%

4-methoxy-benzaldehyde (123-11-5) + butan-1-ol (71-36-3) → butyl 4-methoxybenzoate (6946-35-6)

Guidance literature:

With bis(1,5-cyclooctadiene)nickel ⁽⁰⁾; 2,2,2-Trifluoroacetophenone; 1,3-bis-(2,6-diisopropylphenyl)-imidazol-2-ylidene; In 1,4-dioxane; at 30 ℃; for 12h; Inert atmosphere; Glovebox;

DOI:10.1002/anie.201410322

Reference yield: 89.0%

4-methoxybenzoic acid (100-09-4) + butan-1-ol (71-36-3) → butyl 4-methoxybenzoate (6946-35-6)

Guidance literature:

With iron(III) sulfate; at 124 - 134 ℃; for 4h;

DOI:10.1080/00397919908085809

upstream raw materials:

4-methoxybenzoic acid

butan-1-ol

carbon monoxide

para-iodoanisole

Downstream raw materials:

(E)-n-butyl 2-(3-n-butoxy-3-oxoprop-1-en-1-yl)-4-methoxybenzoate

(E)-n-butyl 2-(3-ethoxy-3-oxoprop-1-en-1-yl)-4-methoxybenzoate

ethylene glycol mono(4'-methoxybenzoate)