3-(Trifluoromethyl)pentanoic acid

Base Information

• Chemical Name: 3-(Trifluoromethyl)pentanoic acid
• CAS No.: 115619-30-2
• Molecular Formula: C₆H₉F₃O₂
• Molecular Weight: 170.131
• DSSTox Substance ID: DTXSID501300830
• Nikkaji Number: J1.918.332G
• Mol file: 115619-30-2.mol

Synonyms:3-(Trifluoromethyl)pentanoic acid;115619-30-2;Pentanoic acid, 3-(trifluoromethyl)-;SCHEMBL1604218;3-(Trifluoromethyl)pentanoicacid;3-Trifluoromethyl-pentanoic acid;DTXSID501300830;AM9575;AKOS022840986;DS-19276;C71500;EN300-624480

Chemical Property of 3-(Trifluoromethyl)pentanoic acid

Chemical Property:

• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 170.05546401
• Heavy Atom Count: 11
• Complexity: 141

Purity/Quality:

99.00% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(CC(=O)O)C(F)(F)F

Technology Process of 3-(Trifluoromethyl)pentanoic acid

There total 2 articles about 3-(Trifluoromethyl)pentanoic 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: 70.0%

3-trifluoromethylpentanoic acid ethyl ester (400-25-9) → 3-(trifluoromethyl)pentanoic acid (115619-30-2)

Guidance literature:

With sodium hydroxide; for 24h; Heating;

DOI:10.1021/ja0298287

Reference yield:

E,Z-3-trifluoromethylpent-2-enoic acid ethyl ester (558452-22-5) → 3-(trifluoromethyl)pentanoic acid (115619-30-2)

Guidance literature:

Multi-step reaction with 2 steps

1: 70 percent / H₂ / PtO₂ / ethanol / 12 h / 20 °C / 517.15 Torr

2: 70 percent / aq. NaOH / 24 h / Heating

With sodium hydroxide; hydrogen; platinum(IV) oxide; In ethanol;

DOI:10.1021/ja0298287

Reference yield:

(S)-1-phenyl-ethylamine (2627-86-3) + 3-(trifluoromethyl)pentanoic acid (115619-30-2) → C14H18F3NO (1189770-27-1) + C14H18F3NO (1189770-28-2)

Guidance literature:

3-(trifluoromethyl)pentanoic acid; With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20 ℃; for 1h;

(S)-1-phenyl-ethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 16h;

upstream raw materials:

3-trifluoromethylpentanoic acid ethyl ester

E,Z-3-trifluoromethylpent-2-enoic acid ethyl ester

Downstream raw materials:

C₁₄H₁₈F₃NO

C₁₄H₁₈F₃NO