4-Tert-butyl-3-methoxybenzoic acid

Base Information

• Chemical Name: 4-Tert-butyl-3-methoxybenzoic acid
• CAS No.: 79822-46-1
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID20508593
• Wikidata: Q72503549
• Mol file: 79822-46-1.mol

Synonyms:79822-46-1;4-TERT-BUTYL-3-METHOXYBENZOIC ACID;3-Methoxy-4-tert-butylbenzoic acid;4-(tert-butyl)-3-methoxybenzoic acid;3-Methoxy-4-t-butylbenzoic acid;4-tert-butyl-3-methoxy-benzoic acid;MFCD06656116;3-Methoxy-4-t-Butyl-Benzoicacid;SCHEMBL1542321;DTXSID20508593;CSJQLIMNCLFPLZ-UHFFFAOYSA-N;3-Methoxy-4-t-Butyl Benozic Acid;AMY23251;4-(tert-butyl)-3-methoxybenzoicacid;AKOS015851429;AC-9494;PS-8037;SY015476;3-methoxy-4-t-butylbenzoic acid, AldrichCPR;FT-0601013;A839765

Chemical Property of 4-Tert-butyl-3-methoxybenzoic acid

Chemical Property:

• Appearance/Colour: white Solid
• Vapor Pressure: 4.95E-05mmHg at 25°C
• Melting Point: 150-151 °C
• Refractive Index: 1.516
• Boiling Point: 334.7 °C at 760 mmHg
• PKA: 4.28±0.10(Predicted)
• Flash Point: 125.2 °C
• PSA: 46.53000
• Density: 1.08 g/cm³
• LogP: 2.69090
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 230

Purity/Quality:

97% ^*data from raw suppliers

4-(tert-Butyl)-3-methoxybenzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N,Xn
• Statements: 36/37/38-51/53-22
• Safety Statements: 26-36/37/39-61

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Tert-butyl-3-methoxybenzoic acid

There total 4 articles about 4-Tert-butyl-3-methoxybenzoic 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:

2-tert-butyl-5-methylanisole (88-40-4) → 4-(1,1-dimethylethyl)-3-(methoxy)benzoic acid (79822-46-1)

Guidance literature:

With potassium permanganate;

DOI:10.1021/jo800062c

Reference yield:

2-tert-butyl-5-methylanisole (88-40-4) → 4-(1,1-dimethylethyl)-3-(methoxy)benzoic acid (79822-46-1) + 2-tert-butyl-5-methyl-4-nitro-anisole (71850-79-8)

Guidance literature:

With nitric acid;

Reference yield:

2-tert-butyl-5-methylanisole (88-40-4) + nitric acid (7697-37-2,78989-43-2) → 4-(1,1-dimethylethyl)-3-(methoxy)benzoic acid (79822-46-1) + 2-tert-butyl-5-methyl-4-nitro-anisole (71850-79-8)

Guidance literature:

upstream raw materials:

2-tert-butyl-5-methylanisole

nitric acid

Downstream raw materials:

methyl 4-tert-butyl-3-cyclohexenecarboxylate

3-methoxy-4-tert-butylbenzoyl chloride

(4-tert-butyl-3-methoxyphenyl)methanol

6-bromo-4-tert-butyl-3-methoxybenzoic acid