(S)-2-(4-Butylphenyl)-propionic acid

Base Information

• Chemical Name: (S)-2-(4-Butylphenyl)-propionic acid
• CAS No.: 404354-76-3
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.28
• Hs Code.: 2916399090
• European Community (EC) Number: 851-007-8
• UNII: OS8WJ779B1
• DSSTox Substance ID: DTXSID50193456
• Nikkaji Number: J1.629.390C
• Wikidata: Q27285813
• Mol file: 404354-76-3.mol

Synonyms:404354-76-3;(S)-2-(4-Butylphenyl)-propionic acid;(S)-2-(4-Butylphenyl)propanoic acid;(2S)-2-(4-butylphenyl)propanoic acid;p-Butylhydratropic acid, (S)-;p-Butylhydratropic acid, (+)-;UNII-OS8WJ779B1;OS8WJ779B1;2-(p-Butylphenyl)propionic acid, (+)-;Benzeneacetic acid, 4-butyl-alpha-methyl-, (alphaS)-;(S)-2-(4-Butyl-phenyl)-propionic acid;(S)-p-butylhydratropic acid;SCHEMBL14240874;DTXSID50193456;(S)-2-(4-Butylphenyl)propanoicacid;MFCD11053546;AKOS025402593;AS-36410;CS-0172231;EN300-6505721;Q27285813;BENZENEACETIC ACID, 4-BUTYL-.ALPHA.-METHYL-, (.ALPHA.S)-

Chemical Property of (S)-2-(4-Butylphenyl)-propionic acid

Chemical Property:

• Boiling Point: 325.8±11.0 °C(Predicted)
• PKA: 4.43±0.10(Predicted)
• PSA: 37.30000
• Density: 1.031±0.06 g/cm3(Predicted)
• LogP: 3.21730
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 193

Purity/Quality:

98%Min ^*data from raw suppliers

(S)-2-(4-Butylphenyl)-propionicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC1=CC=C(C=C1)C(C)C(=O)O
• Isomeric SMILES: CCCCC1=CC=C(C=C1)[C@H](C)C(=O)O

Technology Process of (S)-2-(4-Butylphenyl)-propionic acid

There total 1 articles about (S)-2-(4-Butylphenyl)-propionic 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: 54.0%

(S)-methyl 2-(4-butylphenyl)propanoate (404354-75-2) → (S)-2-(4-butylphenyl)propanoic acid (404354-76-3)

Guidance literature:

With hydrogenchloride; In acetone; for 3h; Heating;

DOI:10.1246/bcsj.74.2219

Reference yield:

(S)-2-(4-butylphenyl)propanoic acid (404354-76-3) → (S)-2-(4-Butyl-phenyl)-propionyl chloride

Guidance literature:

With thionyl chloride; at 70 ℃; for 1h;

DOI:10.1246/bcsj.74.2219

Reference yield:

(S)-2-(4-butylphenyl)propanoic acid (404354-76-3) → (R)-2-(4-butylphenyl)-1-(4-pentyloxyphenyl)propane

Guidance literature:

Multi-step reaction with 3 steps

1: SOCl₂ / 1 h / 70 °C

2: 0.291 g / AlCl₃ / CS₂ / 3 h / 20 °C

3: 85 percent / LiAlH₄; AlCl₃ / diethyl ether / 0.5 h / Heating

With lithium aluminium tetrahydride; aluminium trichloride; thionyl chloride; In carbon disulfide; diethyl ether; 2: Friedel-Crafts reaction;

DOI:10.1246/bcsj.74.2219

upstream raw materials:

(S)-methyl 2-(4-butylphenyl)propanoate

Downstream raw materials:

(S)-2-(4-butylphenyl)-1-(4-pentyloxyphenyl)propane-1-one