3-Methyl-2-phenoxybutanoic acid

Base Information

• Chemical Name: 3-Methyl-2-phenoxybutanoic acid
• CAS No.: 13794-02-0
• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID001303827
• Mol file: 13794-02-0.mol

Synonyms:3-methyl-2-phenoxybutanoic acid;13794-02-0;3-methyl-2-phenoxybutanoic acid(SALTDATA: FREE);3-methyl-2-phenoxybutanoicacid;2-phenoxy-3-methylbutyric acid;SCHEMBL8846721;SACSRILQPQYFIJ-UHFFFAOYSA-N;DTXSID001303827;(rs)-2-phenoxyisovaleric acid acid;MFCD05863711;AKOS000166137;AKOS022184562;BS-37253;CS-0445763

Chemical Property of 3-Methyl-2-phenoxybutanoic acid

Chemical Property:

• Melting Point: 72-73 °C
• Boiling Point: 304.5±15.0 °C(Predicted)
• PKA: 3.14±0.10(Predicted)
• PSA: 46.53000
• Density: 1?+-.0.06 g/cm3(Predicted)
• LogP: 2.17460
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

3-methyl-2-phenoxybutanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C(=O)O)OC1=CC=CC=C1

Technology Process of 3-Methyl-2-phenoxybutanoic acid

There total 9 articles about 3-Methyl-2-phenoxybutanoic 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:

methyl 2-bromo-3-methylbut-2-enoate (51263-40-2) → (RS)-2-phenoxyisovaleric acid (13794-02-0)

Guidance literature:

Multi-step reaction with 3 steps

1: K₂CO₃ / acetone

2: aq. NaOH / methanol

3: H₂ / Pd-C

With sodium hydroxide; hydrogen; potassium carbonate; palladium on activated charcoal; In methanol; acetone;

DOI:10.1039/jr9630004210

Reference yield:

3,3-Dimethyl-2-phenoxy-acrylsaeure-methylester (91496-59-2) → (RS)-2-phenoxyisovaleric acid (13794-02-0)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH / methanol

2: H₂ / Pd-C

With sodium hydroxide; hydrogen; palladium on activated charcoal; In methanol;

DOI:10.1039/jr9630004210

Reference yield:

phenol (108-95-2,27073-41-2) → (RS)-2-phenoxyisovaleric acid (13794-02-0)

Guidance literature:

Multi-step reaction with 3 steps

1: K₂CO₃ / acetone

2: aq. NaOH / methanol

3: H₂ / Pd-C

With sodium hydroxide; hydrogen; potassium carbonate; palladium on activated charcoal; In methanol; acetone;

DOI:10.1039/jr9630004210

upstream raw materials:

α-phenoxy-isovaleric acid ethyl ester

3-methyl-2-phenoxybut-2-enoic acid

ethyl 2-bromoisovalerate

sodium phenoxide

Downstream raw materials:

3-Methyl-2-phenoxy-butyric acid 3-phenoxy-benzyl ester

3-methyl-2-phenoxy-butanoyl chloride