3-Methyl-4-oxo-4-phenylbutanoic acid

Base Information

• Chemical Name: 3-Methyl-4-oxo-4-phenylbutanoic acid
• CAS No.: 7315-67-5
• Molecular Formula: C11H12O3
• Molecular Weight: 192.214
• European Community (EC) Number: 847-960-4
• Nikkaji Number: J81.365F
• Mol file: 7315-67-5.mol

Synonyms:3-methyl-4-oxo-4-phenylbutanoic acid;7315-67-5;3-Benzoylbutyric acid;SCHEMBL135357;YBDWBJYRJYONCB-UHFFFAOYSA-N;3-benzoyl-3-methyl-propionic acid;3-methyl-4-oxo-4-phenylbutanoicacid;AKOS010910461;CS-0260680;EN300-75577

Chemical Property of 3-Methyl-4-oxo-4-phenylbutanoic acid

Chemical Property:

• PSA: 54.37000
• LogP: 1.98010
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 217

Purity/Quality:

99% ^*data from raw suppliers

3-methyl-4-oxo-4-phenylbutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methyl-4-oxo-4-phenylbutanoic acid

There total 33 articles about 3-Methyl-4-oxo-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: 92.0%

4-Hydroxy-3-methyl-5-oxo-4,5-diphenyl-pentanoic acid (73172-54-0) → 3-methyl-4-oxo-4-phenylbutanoic acid (7315-67-5)

Guidance literature:

With potassium hydroxide; dihydrogen peroxide;

DOI:10.1055/s-1980-28914

Reference yield: 82.0%

3-methyl-4-oxo-4-phenylbutanenitrile (51765-79-8) → 3-methyl-4-oxo-4-phenylbutanoic acid (7315-67-5)

Guidance literature:

With hydrogenchloride; for 3h; Heating;

Reference yield: 70.0%

2-butenoic acid (3724-65-0) + benzaldehyde (100-52-7) → 3-methyl-4-oxo-4-phenylbutanoic acid (7315-67-5)

Guidance literature:

With tetrakis(tetrabutylammonium)decatungstate(VI); In acetonitrile; for 24h; Inert atmosphere; Irradiation; Sealed tube;

DOI:10.1039/d1gc00421b

upstream raw materials:

(2Z)-3-methyl-4-oxo-4-phenylbut-2-enoic acid

(2E)-3-methyl-4-oxo-4-phenylbut-2-enoic acid

2-methylsuccinic anhydride

benzene

Downstream raw materials:

3-methyl-4-phenylbutanoic acid

(RS,SR)-γ-hydroxy-β-methyl-γ-phenylbutanoic acid lactone

trans-3-methyl-4-phenylbutan-4-olide

5-methyl-6-phenyl-4,5-dihydro-2H-pyridazin-3-one