2-Methyl-4-phenylbutanoic acid

Base Information

• Chemical Name: 2-Methyl-4-phenylbutanoic acid
• CAS No.: 1949-41-3
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 622-537-5
• NSC Number: 402998
• DSSTox Substance ID: DTXSID501306426
• Nikkaji Number: J77.607F
• Mol file: 1949-41-3.mol

Synonyms:2-methyl-4-phenylbutanoic acid;1949-41-3;2-Methyl-4-phenyl-butyric acid;alpha-Methylbenzenebutyric acid;NSC 402998;BRN 1911280;BUTYRIC ACID, 2-METHYL-4-PHENYL-;2-09-00-00363 (Beilstein Handbook Reference);NSC402998;2-methyl-4-phenylbutanoicacid;SCHEMBL473576;DTXSID501306426;BAA94941;MFCD00796471;AKOS010488656;NSC-402998;BS-50099;LS-48116;CS-0196931;E73969;EN300-1863868;A1-08676

Chemical Property of 2-Methyl-4-phenylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.000574mmHg at 25°C
• Refractive Index: 1.5093-1.5100 (589.3 nm 25℃)
• Boiling Point: 298.3 °C at 760 mmHg
• Flash Point: 195.4 °C
• PSA: 37.30000
• Density: 1.068 g/cm³
• LogP: 2.33990
• Storage Temp.: Sealed in dry,Room Temperature
• 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:

99% ^*data from raw suppliers

2-Methyl-4-phenyl-butyricacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Methyl-4-phenylbutanoic acid

There total 37 articles about 2-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: 98.0%

3-benzoyl-2-methylenepropionic acid (15732-75-9) → 2-methyl-4-phenylbutanoic acid (1949-41-3)

Guidance literature:

With 1,1'-binaphthyl-2,2'-diyl hydrogenphosphate; hydrogen; palladium diacetate; zinc trifluoromethanesulfonate; In 1,2-dichloro-ethane; at 60 ℃; for 10h; under 750.075 Torr; Reagent/catalyst; chemoselective reaction; Autoclave;

DOI:10.1039/c9ob00005d

Reference yield: 82.0%

3-benzoyl-2-methylenepropionic acid (15732-75-9) → 2-methyl-4-phenylbutanoic acid (1949-41-3) + 2-methyl-4-oxo-4-phenylbutanoic acid (1771-65-9)

Guidance literature:

With hydrogen; silver trifluoromethanesulfonate; palladium diacetate; 1,4-di(diphenylphosphino)-butane; In 1,2-dichloro-ethane; at 70 ℃; for 6h; under 750.075 Torr; chemoselective reaction; Autoclave;

DOI:10.1039/c9ob00005d

Reference yield: 75.9%

2-methyl-4-oxo-4-phenylbutanoic acid (1771-65-9) → 2-methyl-4-phenylbutanoic acid (1949-41-3)

Guidance literature:

With hydrogen;

DOI:10.1021/ja00350a042

upstream raw materials:

3-methyl-1-phenylbutan-1-one

2-methyl-4-oxo-4-phenylbutanoic acid

3-benzoyl-2-methylenepropionic acid

ethyl 2-methyl-4-phenyl butyrate

Downstream raw materials:

2-methyl-1-tetralone

2-methyl-4-phenyl-butyryl chloride

(S)-2-methyl-4-cyclohexyl-butyric acid

3-methyl-5-phenyl-2-pentanone

Refernces

• 1、 Chu, Jianxiao,Guo, Jianqiong,Ren, Wenlong,Shi, Yian,Shi, Yuan,Wang, Mingzhou,Zhou, Jintao. "Pd-Catalyzed Regioselective Branched Hydrocarboxylation of Terminal Olefins with Formic Acid". supporting information. p. 886 - 891. Retrieved 2022/02/07.
• 2、 Zhuang, Zhe,Herron, Alastair N.,Liu, Shuang,Yu, Jin-Quan. "Rapid Construction of Tetralin, Chromane, and Indane Motifs via Cyclative C-H/C-H Coupling: Four-Step Total Synthesis of (±)-Russujaponol F". . p. 687 - 692. Retrieved 2021/01/25.