3-Methyl-4-phenylbutanoic acid

Base Information

• Chemical Name: 3-Methyl-4-phenylbutanoic acid
• CAS No.: 7315-68-6
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• DSSTox Substance ID: DTXSID80993885
• Nikkaji Number: J77.609B
• Mol file: 7315-68-6.mol

Synonyms:3-Methyl-4-phenylbutanoic acid;7315-68-6;3-Methyl-4-phenyl-butyric acid;Butyric acid, 3-methyl-4-phenyl-;beta-Methylbenzenebutyric acid;BRN 1948186;Benzenebutanoic acid, .beta.-methyl-;4-09-00-01870 (Beilstein Handbook Reference);SCHEMBL750878;DTXSID80993885;3-Methyl-4-phenylbutanoic acid #;(+)-3-methyl-4-phenylbutanoic acid;AKOS017337418;LS-48118;.beta.-Benzyl-.beta.-methylpropionic acid;EN300-1861020

Chemical Property of 3-Methyl-4-phenylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.000574mmHg at 25°C
• Boiling Point: 298.3°Cat760mmHg
• Flash Point: 195.4°C
• PSA: 37.30000
• Density: 1.068g/cm³
• LogP: 2.33990
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC1=CC=CC=C1)CC(=O)O

Technology Process of 3-Methyl-4-phenylbutanoic acid

There total 30 articles about 3-Methyl-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%

3-Methyl-4-phenylbutanenitrile (83303-64-4) → 3-methyl-4-phenylbutanoic acid (7315-68-6)

Guidance literature:

With potassium hydroxide; In water; ethylene glycol; Heating;

Reference yield: 87.0%

2-methyl-1-phenyl-2-propene (3290-53-7) + phenyl formate (1864-94-4) → 3-methyl-4-phenylbutanoic acid (7315-68-6)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; formic acid; palladium diacetate; In toluene; at 90 ℃; for 24h; regioselective reaction; Inert atmosphere;

DOI:10.1021/ol502987f

Reference yield: 84.0%

formic acid (64-18-6) + 2-methyl-1-phenyl-2-propene (3290-53-7) → 3-methyl-4-phenylbutanoic acid (7315-68-6)

Guidance literature:

With palladium diacetate; acetic anhydride; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In toluene; at 70 ℃; for 24h; regioselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1039/c5ob01180a

upstream raw materials:

phenyl benzyl ketone

3-Methyl-4-phenyl-3-butensaeure

2-cyano-3-methyl-4-phenyl-butyric acid ethyl ester

3-Methyl-4-phenylbutanenitrile

Downstream raw materials:

trans-4-methyl-5-phenylpyrrolidin-2-one

6-Benzyl-2-methyl-heptanon-⁽⁴⁾

6-Benzyl-2-methyl-heptanol-⁽⁴⁾

3-methylnaphthalen-1-ol

Refernces

• 1、 Wang, Yang,Ren, Wenlong,Li, Jingfu,Wang, Haining,Shi, Yian. "Facile palladium-catalyzed hydrocarboxylation of olefins without external CO gas". supporting information. p. 5960 - 5963. Retrieved 2015/02/19.
• 2、 Cui, Li-Qian,Dong, Zhi-Lei,Liu, Kai,Zhang, Chi. "Design, synthesis, structure, and dehydrogenation reactivity of a water soluble o-iodoxybenzoic acid derivative bearing a trimethylammonium group". supporting information; experimental part. p. 6488 - 6491. Retrieved 2012/02/02.