3-Phenylpentanoic acid

Base Information

• Chemical Name: 3-Phenylpentanoic acid
• CAS No.: 5669-17-0
• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 869-780-5
• NSC Number: 30122
• DSSTox Substance ID: DTXSID401308843
• Nikkaji Number: J59.906I
• Mol file: 5669-17-0.mol

Synonyms:3-PHENYLPENTANOIC ACID;5669-17-0;3-Phenylvaleric acid;beta-Ethylbenzenepropanoic acid;beta-Ethylhydrocinnamic acid;NSC 30122;Hydrocinnamic acid, beta-ethyl-;Benzenepropanoic acid, beta-ethyl-;Benzenepropanoic acid, .beta.-ethyl-;3-PHENYLPENTANOICACID;b-Phenylvaleriansaure;SCHEMBL240789;DTXSID401308843;NSC30122;NSC-30122;AKOS008113554;LS-77184;Benzenepropanoic acid, beta-ethyl- (9CI);CS-0258191;EN300-69359;A1-08289;Z352782018

Chemical Property of 3-Phenylpentanoic acid

Chemical Property:

• Vapor Pressure: 0.00105mmHg at 25°C
• Boiling Point: 288.9°Cat760mmHg
• Flash Point: 186.1°C
• PSA: 37.30000
• Density: 1.066g/cm³
• LogP: 2.65490
• XLogP3: 2.7
• 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

3-phenylpentanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Phenylpentanoic acid

There total 103 articles about 3-Phenylpentanoic 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: 100.0%

(R)-3-phenylpentanoic acid ethyl ester (251660-12-5) → (R) 3-phenylvaleric acid (5669-17-0,16460-78-9,2845-27-4)

Guidance literature:

With potassium hydroxide; In ethanol; Heating;

DOI:10.1016/S0957-4166(01)00196-3

Reference yield: 99.0%

(1'S,2'S,3R)-N-(2'-hydroxy-1'-methyl-2'-phenylethyl)-N-methyl-3-phenylpentanamide (913962-63-7) → (R) 3-phenylvaleric acid (5669-17-0,16460-78-9,2845-27-4)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; for 6h; Heating;

DOI:10.1021/jo061205e

Reference yield: 94.0%

(R)-5-ethyl-2-triethylsilyloxy-2-methyl-5-phenylpentan-3-one (1092653-04-7) → (R) 3-phenylvaleric acid (5669-17-0,16460-78-9,2845-27-4)

Guidance literature:

With ammonium cerium (IV) nitrate; In water; acetonitrile; at 20 ℃; optical yield given as %ee; Inert atmosphere;

DOI:10.1002/chem.200801343

upstream raw materials:

(E)-3-phenylacrylic acid

ethylmagnesium bromide

(E/Z)-3-phenyl-2-pentenoic acid

diethyl 2-(1-phenylpropyl)malonate

Downstream raw materials:

(S)-3-phenylvaleric acid

(R) 3-phenylvaleric acid

3-phenylpentanoyl chloride

7-Phenylnonansaeuremethylester