2-Phenylheptanoic acid

Base Information

• Chemical Name: 2-Phenylheptanoic acid
• CAS No.: 5558-47-4
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• DSSTox Substance ID: DTXSID90970920
• Nikkaji Number: J817.738D
• Mol file: 5558-47-4.mol

Synonyms:2-Phenylheptanoic acid;Benzeneacetic acid, alpha-pentyl-;HEPTANOIC ACID, 2-PHENYL-;5558-47-4;SCHEMBL1911433;DTXSID90970920;AKOS014766932;LS-74411

Chemical Property of 2-Phenylheptanoic acid

Chemical Property:

• Vapor Pressure: 0.000132mmHg at 25°C
• Boiling Point: 320.4°C at 760 mmHg
• Flash Point: 217.4°C
• Density: 1.03g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Phenylheptanoic acid

There total 12 articles about 2-Phenylheptanoic 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: 84.0%

styrene (100-42-5,25038-60-2,25247-68-1,28213-80-1,28325-75-9,79637-11-9,9003-53-6) + n-butyllithium (109-72-8,29786-93-4) + carbon dioxide (124-38-9,18923-20-1) → 2-Phenylheptanoic acid (5558-47-4)

Guidance literature:

styrene; n-butyllithium; In diethyl ether; hexane; at -25 ℃; for 1h;

carbon dioxide; In diethyl ether; hexane; at -25 - 20 ℃; for 1h; Further stages.;

DOI:10.1039/a910195k

Reference yield: 80.0%

oenanthic acid (111-14-8) + phenol (108-95-2,27073-41-2) → 2-Phenylheptanoic acid (5558-47-4)

Guidance literature:

With boric acid; lithium trifluoromethanesulfonate; In decane; at 165 ℃; for 3h; Temperature; Dean-Stark;

Reference yield: 72.0%

C17H27NO → 2-Phenylheptanoic acid (5558-47-4)

Guidance literature:

With sulfuric acid;

DOI:10.1021/acscatal.1c04183

upstream raw materials:

hexylbenzene

styrene

n-butyllithium

carbon dioxide

Downstream raw materials:

4-methyl-N-(2-phenylheptyl)benzenesulfonamide

(+/-)-2-phenyl-heptanoic acid amide

(R)-2-phenyl-heptanoic acid