2,2-Dimethyl-4-phenylbutanoic acid

Base Information

• Chemical Name: 2,2-Dimethyl-4-phenylbutanoic acid
• CAS No.: 4374-44-1
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID40499611
• Mol file: 4374-44-1.mol

Synonyms:2,2-dimethyl-4-phenylbutanoic acid;4374-44-1;2,2-DIMETHYL-4-PHENYLBUTYRIC ACID;SCHEMBL173883;DTXSID40499611;GMOZKMQQJYBLTL-UHFFFAOYSA-N;2,2-dimethyl-4-phenylbutanoicacid;2,2-dimethyl-4-phenyl-butyric acid;MFCD16303498;2,2-dimethyl-4-phenyl-butanoic acid;AKOS014320377;CS-0358929;F52131;F2147-6421

Chemical Property of 2,2-Dimethyl-4-phenylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.000325mmHg at 25°C
• Melting Point: 98-99.5oC
• Boiling Point: 307°C at 760 mmHg
• Flash Point: 204.1°C
• PSA: 37.30000
• Density: 1.05g/cm³
• LogP: 2.73000
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 191

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)(CCC1=CC=CC=C1)C(=O)O

Technology Process of 2,2-Dimethyl-4-phenylbutanoic acid

There total 19 articles about 2,2-Dimethyl-4-phenylbutanoic 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: 99.0%

(E)-2,2-dimethyl-4-phenylbut-3-enoic acid (15732-89-5) → 2,2-dimethyl-4-phenylbutyric acid (4374-44-1)

Guidance literature:

With 10 wt% Pd(OH)2 on carbon; hydrogen; In methanol; at 25 ℃; for 3h;

DOI:10.1021/acs.orglett.5b02382

Reference yield: 72.0%

1-phenyl-2-bromoethane (103-63-9) + isobutyric Acid (79-31-2) → 2,2-dimethyl-4-phenylbutyric acid (4374-44-1)

Guidance literature:

isobutyric Acid; With lithium diisopropyl amide; In tetrahydrofuran; at 45 ℃; for 3h; Inert atmosphere;

1-phenyl-2-bromoethane; In tetrahydrofuran; at -78 - 20 ℃; Inert atmosphere;

DOI:10.1021/acs.orglett.0c04239

Reference yield: 61.0%

2,2-dimethyl-4-phenylbutyric acid methyl ester (15116-28-6) → 2,2-dimethyl-4-phenylbutyric acid (4374-44-1)

Guidance literature:

With water; sodium hydroxide; In methanol; at 80 ℃; for 18h; Inert atmosphere;

DOI:10.1021/ja211679v

upstream raw materials:

2,2-dimethyl-4-phenyl-3-butenoic acid

2,2-dimethyl-4-oxo-4-phenylbutanoic acid

2,2-dimethyl-4-phenyl-butyric acid amide

2,2-dimethyl-4-phenylbutyric acid methyl ester

Downstream raw materials:

2,2-dimethyl-4-phenyl-butyryl chloride

4-(2,4-dinitro-phenyl)-2,2-dimethyl-butyric acid

2,2-dimethyl-4-phenyl-butyric acid anilide

2,2-dimethyl-4-phenyl-butan-1-ol