3-Phenoxybutanoic acid

Base Information

• Chemical Name: 3-Phenoxybutanoic acid
• CAS No.: 64508-87-8
• Molecular Formula: C10H12 O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID30983074
• Mol file: 64508-87-8.mol

Synonyms:3-Phenoxybutanoic acid;64508-87-8;Butanoic acid, 3-phenoxy-;SCHEMBL1418060;DTXSID30983074;AS-57800;W19103

Chemical Property of 3-Phenoxybutanoic acid

Chemical Property:

• Vapor Pressure: 0.00187mmHg at 25°C
• Boiling Point: 279.8°C at 760 mmHg
• Flash Point: 107°C
• PSA: 46.53000
• Density: 1.14g/cm³
• LogP: 1.92860
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 180.078644241
• Heavy Atom Count: 13
• Complexity: 162

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)O)OC1=CC=CC=C1

Technology Process of 3-Phenoxybutanoic acid

There total 3 articles about 3-Phenoxybutanoic 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: 74.0%

1-methyl-3-butenyl phenyl ether → 3-phenoxybutanoic acid (64508-87-8)

Guidance literature:

With potassium permanganate; tetrabutylammomium bromide; In water; benzene; at 0 - 20 ℃;

DOI:10.1016/S0957-4166(03)00277-5

Reference yield:

CH3OCCHCOC6H3OCOCH2CH(OC6H5)CH3 → 7-hydroxy-4-methyl-chromen-2-one (90-33-5,79566-13-5) + 3-phenoxybutanoic acid (64508-87-8)

Guidance literature:

With water; In phosphate buffer; pH=7.2; Enzyme kinetics;

DOI:10.1016/j.phytochem.2006.12.014

Reference yield:

4-methyloxetan-2-one (3068-88-0,32082-74-9,36536-46-6,65058-82-4) + phenol (108-95-2,27073-41-2) → 3-phenoxybutanoic acid (64508-87-8)

Guidance literature:

With sodium hydroxide; In water; Heating;

DOI:10.1021/jm00090a004

upstream raw materials:

4-methyloxetan-2-one

phenol

Downstream raw materials:

(S)-3-phenoxybutanoic acid

(S)-butyl 3-phenoxybutanoate

Refernces

• 1、 Kawasaki, Masashi,Kakuda, Hiroko,Goto, Michimasa,Kawabata, Shigeki,Kometani, Tadashi. "Asymmetric synthesis of 2-substituted chroman-4-ones using lipase-catalyzed kinetic resolutions". . p. 1529 - 1534. Retrieved 2007/10/03.