3-Butoxybenzoic acid

Base Information

• Chemical Name: 3-Butoxybenzoic acid
• CAS No.: 93351-38-3
• Molecular Formula: C11H14O3
• Molecular Weight: 194.23
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID10349558
• Wikidata: Q82124906
• ChEMBL ID: CHEMBL1564780
• Mol file: 93351-38-3.mol

Synonyms:3-butoxybenzoic acid;93351-38-3;3-Butoxy-benzoic acid;3-Butoxy-benzoicacid;SMR000009460;MLS000077181;SCHEMBL3315904;CHEMBL1564780;DTXSID10349558;DNGXQBZMSWQUKS-UHFFFAOYSA-N;HMS2302G18;BBL014330;MFCD01143605;STK397801;AKOS000114294;VS-04277;BB 0244126;EN300-113650

Chemical Property of 3-Butoxybenzoic acid

Chemical Property:

• PKA: pK1: 4.25 (20°C)
• PSA: 46.53000
• LogP: 2.56370
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

98%min ^*data from raw suppliers

3-butoxybenzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=CC(=C1)C(=O)O

Technology Process of 3-Butoxybenzoic acid

There total 7 articles about 3-Butoxybenzoic acid 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: 95.0%

methyl 3-n-butoxybenzoate (152091-60-6) → 3-butoxy-benzoic acid (93351-38-3)

Guidance literature:

With potassium hydroxide; In tetrahydrofuran; methanol; water; for 5h; Reflux;

DOI:10.1021/acs.jmedchem.0c01564

Reference yield: 92.0%

m-bromobenzoic acid (585-76-2) + butan-1-ol (71-36-3) → 3-butoxy-benzoic acid (93351-38-3)

Guidance literature:

With copper(l) iodide; N¹, N²-diphenethyloxalamide; sodium t-butanolate; In 1,4-dioxane; for 24h; Schlenk technique; Inert atmosphere; Molecular sieve; Heating;

DOI:10.1021/jacs.8b12142

Reference yield:

3-butoxy-benzoic acid ethyl ester (178552-51-7) → 3-butoxy-benzoic acid (93351-38-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01259a062

upstream raw materials:

3-butoxy-benzoic acid ethyl ester

1-bromo-butane

3-Carboxyphenol

ethyl-3-hydroxybenzoate

Downstream raw materials:

m-(n-butoxy)benzoyl chloride

Refernces

• 1、 Hartmann, Markus,Huber, Jessica,Kramer, Jan S.,Heering, Jan,Pietsch, Larissa,Stark, Holger,Odadzic, Dalibor,Bischoff, Iris,Fürst, Robert,Schr?der, Martin,Akutsu, Masato,Chaikuad, Apirat,D?tsch, Volker,Knapp, Stefan,Biondi, Ricardo M.,Rogov, Vladimir V.,Proschak, Ewgenij. "Demonstrating Ligandability of the LC3A and LC3B Adapter Interface". . p. 3720 - 3746. Retrieved 2021/05/04.
• 2、 Sit,Conway, Charles M.,Xie, Kai,Bertekap, Robert,Bourin, Clotilde,Burris, Kevin D.. "Oxime Carbamate-Discovery of a series of novel FAAH inhibitors". supporting information; experimental part. p. 1272 - 1277. Retrieved 2010/06/17.