2-(2-Methylpropyl)benzoic acid

Base Information

• Chemical Name: 2-(2-Methylpropyl)benzoic acid
• CAS No.: 100058-55-7
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• European Community (EC) Number: 882-694-2
• DSSTox Substance ID: DTXSID80557643
• Nikkaji Number: J559.293C
• Wikidata: Q82439605
• Mol file: 100058-55-7.mol

Synonyms:2-(2-methylpropyl)benzoic acid;100058-55-7;Benzoic acid, 2-(2-methylpropyl)-;2-isobutylbenzoic acid;isobutylbenzoic acid;2-isobutylbenzoicacid;isobutyl benzoic acid;SCHEMBL157592;DTXSID80557643;PSHADDQTSCEAHY-UHFFFAOYSA-N;AKOS013201179;EN300-177374;F86957;Z1171157982

Chemical Property of 2-(2-Methylpropyl)benzoic acid

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 175

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=CC=C1C(=O)O

Technology Process of 2-(2-Methylpropyl)benzoic acid

There total 9 articles about 2-(2-Methylpropyl)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:

(2-methylpropyl)lithium (920-36-5,90269-51-5) + 2-Methoxybenzoic acid (579-75-9) + methyl iodide (74-88-4) → 2-methoxy-3-methylbenzoic acid (26507-91-5) + 2-isobutyl benzoic acid (100058-55-7) + 2-methoxy-6-methyl-benzoic acid (6161-65-5) + isobutyl 2-methoxybenzoate

Guidance literature:

(2-methylpropyl)lithium; 2-Methoxybenzoic acid; In tetrahydrofuran; at -65 ℃; for 2h;

methyl iodide; In tetrahydrofuran; at -65 - 20 ℃;

DOI:10.1021/ol0530427

Reference yield:

1-isobutyl-2-iodo-benzene (855274-94-1) → 2-isobutyl benzoic acid (100058-55-7)

Guidance literature:

With magnesium; anschliessend Reaktion mit CO₂;

DOI:10.1039/jr9540004127

Reference yield:

2-(methoxymethyl)benzonitrile (57991-54-5) → 2-isobutyl benzoic acid (100058-55-7)

Guidance literature:

Multi-step reaction with 5 steps

1: aqueous H₂O₂; aq.-ethanolic NaOH

2: NaBrO

3: diethyl ether

4: diluted aqueous sulfuric acid; aqueous sodium nitrite solution / anschliessend Behandeln mit wss. Kaliumjodid-Loesung

5: magnesium / anschliessend Reaktion mit CO₂

With sodium hydroxide; sodium hypobromide; diethyl ether; sulfuric acid; dihydrogen peroxide; magnesium; sodium nitrite;

DOI:10.1039/jr9540004127

upstream raw materials:

1-isobutyl-2-iodo-benzene

bromobenzene

1-ethoxy-3-methyl-1-trimethylsiloxybut-1-ene

chlorobenzene

Downstream raw materials:

C₂₇H₃₄ClNO₃