6-phenoxyhexanoic Acid

Base Information

• Chemical Name: 6-phenoxyhexanoic Acid
• CAS No.: 7170-41-4
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• DSSTox Substance ID: DTXSID10436452
• Nikkaji Number: J739.979K
• Wikidata: Q82251720
• ChEMBL ID: CHEMBL4864376
• Mol file: 7170-41-4.mol

Synonyms:6-phenoxyhexanoic Acid;7170-41-4;Hexanoic acid, 6-phenoxy-;SCHEMBL712775;CHEMBL4864376;DTXSID10436452;KJWBACOFHDCTDI-UHFFFAOYSA-N;AKOS013619593;EN300-9254114;A1-05759

Chemical Property of 6-phenoxyhexanoic Acid

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 174

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 6-phenoxyhexanoic Acid

There total 17 articles about 6-phenoxyhexanoic 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: 92.0%

tert-butyl 6-phenoxyhexanoate (945414-50-6) → 6-phenoxyhexanoic acid (7170-41-4)

Guidance literature:

With trifluoroacetic acid; at 20 ℃; for 0.75h;

DOI:10.1021/jm061414r

Reference yield: 89.0%

6-bromohexanoic acid (4224-70-8) + phenol (108-95-2,27073-41-2) → 6-phenoxyhexanoic acid (7170-41-4)

Guidance literature:

With potassium carbonate; potassium hydroxide; In ethanol; water; for 5h; Reflux;

DOI:10.3390/molecules21070916

Reference yield: 46.0%

isopropyl 6-bromohexanoic acid ester (64135-07-5) + phenol (108-95-2,27073-41-2) → 6-phenoxyhexanoic acid (7170-41-4)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; at 80 - 100 ℃; for 56h; Sealed tube; Inert atmosphere;

DOI:10.1016/j.ejmech.2021.113729

upstream raw materials:

(5-bromopentoxy)benzene

(4-phenoxy-butyl)-malonic acid

(4-chlorobutoxy)benzene

ethyl acetoacetate

Downstream raw materials:

6-phenoxyhexan-1-ol

phenol

2-methyl-6-phenoxy-hexanoic acid

6-Phenoxy-hexyl-trimethylsilylaether

Refernces

• 1、 -. "2-AMINO-1,3,4-THIADIAZINE AND 2-AMINO-1,3,4-OXADIAZINE BASED ANTIFUNGAL AGENTS". . . Retrieved 2017/02/09.
• 2、 -. "TRICYCLIC INHIBITORS OF FATTY ACID AMIDE HYDROLASE". Page/Page column 83. . Retrieved 2009/01/24.