4-(Butan-2-yl)benzoic acid

Base Information

• Chemical Name: 4-(Butan-2-yl)benzoic acid
• CAS No.: 40912-38-7
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• DSSTox Substance ID: DTXSID70372988
• Nikkaji Number: J559.297F
• Mol file: 40912-38-7.mol

Synonyms:4-(butan-2-yl)benzoic acid;40912-38-7;4-butan-2-ylbenzoic Acid;4-sec-Butylbenzoic acid;SCHEMBL115710;4-(SEC-BUTYL)BENZOICACID;DTXSID70372988;4-(SEC-BUTYL)BENZOIC ACID;AKOS000154709;AKOS016038107;CS-0230549;EN300-104412;Z285150268

Chemical Property of 4-(Butan-2-yl)benzoic acid

Chemical Property:

• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 169

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-(Butan-2-yl)benzoic acid

There total 8 articles about 4-(Butan-2-yl)benzoic 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: 56.0%

4-iodobenzoic acid (619-58-9) + sec-butylzinc(II) bromide → 3,4-dimethylhexane (583-48-2) + (+/-)-4-sec-butyl-benzoic acid (40912-38-7)

Guidance literature:

With [2,2]bipyridinyl; bis(2,2'-bipyridine)dichloronickel(II); In tetrahydrofuran; at 20 ℃; for 1.5h; Inert atmosphere;

DOI:10.1002/chem.200901913

Reference yield:

→ terephthalic acid (100-21-0) + (+/-)-4-sec-butyl-benzoic acid (40912-38-7)

Guidance literature:

With nitric acid;

DOI:10.1021/ja01262a055

Reference yield:

1-(4-(sec-butyl)phenyl)ethanone (7645-81-0) + nitric acid (7697-37-2,78989-43-2) → terephthalic acid (100-21-0) + (+/-)-4-sec-butyl-benzoic acid (40912-38-7)

Guidance literature:

DOI:10.1021/ja01262a055

upstream raw materials:

carbon dioxide

1-(4-(sec-butyl)phenyl)ethanone

nitric acid

4-iodobenzoic acid

Downstream raw materials:

(+/-)-4-sec-butyl-benzoic acid-chloride

(+)-4-sec-butyl-benzoic acid

(-)-4-sec-butyl-benzoic acid

2-[4-(4-sec-butoxybenzamido)phenyl]benzothiazole