2-Methyl-3-phenylbutanoic acid

Base Information

• Chemical Name: 2-Methyl-3-phenylbutanoic acid
• CAS No.: 19731-91-0
• Molecular Formula: C11H14O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 666-114-3
• DSSTox Substance ID: DTXSID30941492
• Nikkaji Number: J59.903D
• Mol file: 19731-91-0.mol

Synonyms:2-Methyl-3-phenylbutanoic acid;19731-91-0;alpha,beta-Dimethyl-hydrocinnamic acid;2-Methyl-3-phenylbutyric acid;alpha,beta-Dimethylhydrocinnamic acid;Hydrocinnamic acid, .alpha.,.beta.-dimethyl-;HYDROCINNAMIC ACID, alpha,beta-DIMETHYL-;Benzenepropanoic acid, alpha,beta-dimethyl-;Benzenepropanoic acid, .alpha.,.beta.-dimethyl-;SCHEMBL585192;DTXSID30941492;2-Methyl-3-phenylbutanoic acid #;AKOS017517976;LS-77177;.alpha.,.beta.-Dimethyl-hydrocinnamic acid;EN300-1862474

Chemical Property of 2-Methyl-3-phenylbutanoic acid

Chemical Property:

• Vapor Pressure: 0.00162mmHg at 25°C
• Boiling Point: 282.1°C at 760 mmHg
• Flash Point: 179.3°C
• PSA: 37.30000
• Density: 1.063g/cm³
• LogP: 2.51080
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 171

Purity/Quality:

2-METHYL-3-PHENYLBUTYRIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Methyl-3-phenylbutanoic acid

There total 35 articles about 2-Methyl-3-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: 82.0%

α,β-dimethyl-β-phenylpropionitrile (53153-95-0) → α-methyl-β-phenylbutyric acid (19731-91-0)

Guidance literature:

With sodium hydroxide; In diethylene glycol; for 22h; Heating;

DOI:10.1021/jo702681e

Reference yield: 75.0%

methyl 2-methyl-3-phenylbutanoate (54541-41-2) → α-methyl-β-phenylbutyric acid (19731-91-0)

Guidance literature:

With sodium hydroxide; In methanol; for 1h; Heating;

Reference yield: 43.0%

Tiglic acid (80-59-1) + phenyllithium (591-51-5) → 2-methylbut-3-enoic acid (53774-20-2) + α-methyl-β-phenylbutyric acid (19731-91-0)

Guidance literature:

In tetrahydrofuran; at -30 ℃; for 5h;

DOI:10.1016/S0040-4020(98)01073-4

upstream raw materials:

2-methyl-3-phenyl-crotonic acid

Tiglic acid

benzene

2-(1-Phenylethyl)acrylic acid

Downstream raw materials:

(+/-)-threo-2-methyl-3-phenyl-butyryl chloride

ethyl 2-methyl-3-phenylbutanoate

methyl 2-methyl-3-phenylbutanoate

(+/-)-erythro-3-methylamino-2-phenyl-butane

Refernces

• 1、 Han, Ye-Qiang,Li, Bo,Shi, Bing-Feng,Yang, Xu. "Palladium-Catalyzed C(sp3)-H Nitrooxylation with tert-Butyl Nitrite and Molecular Oxygen". supporting information. p. 9719 - 9723. Retrieved 2020/12/21.
• 2、 Fleming, Fraser F.,Liu, Wang,Ghosh, Somraj,Steward, Omar W.. "Metalated nitriles: Internal 1,2-asymmetric induction". . p. 2803 - 2810. Retrieved 2008/09/19.