2-Phenoxybutanoic acid

Base Information

• Chemical Name: 2-Phenoxybutanoic acid
• CAS No.: 13794-14-4
• Molecular Formula: C10H12O3
• Molecular Weight: 180.203
• Hs Code.: 2918990090
• European Community (EC) Number: 237-449-9
• DSSTox Substance ID: DTXSID10871223
• Nikkaji Number: J60.131D
• Mol file: 13794-14-4.mol

Synonyms:2-Phenoxybutanoic acid;2-Phenoxybutyric acid;13794-14-4;Butanoic acid, 2-phenoxy-;alpha-Phenoxybutyric acid;phenoxybutyric acid;DL-2-Phenoxybutyric acid;Butyric acid, 2-phenoxy-;EINECS 237-449-9;.alpha.-Phenoxybutyric acid;BRN 2048912;3-06-00-00616 (Beilstein Handbook Reference);2-Phenoxybutanoicacid;2-Phenoxybutanoic acid #;2-PHENOXYBUTYRICACID;(2RS)-2-phenoxybutyric acid;SCHEMBL295888;DTXSID10871223;BCP27026;BBL005266;MFCD00002666;STK864368;AKOS000103671;AKOS017258848;LS-48142;VS-01565;CS-0199314;FT-0613278;EN300-20889;E77937;J-007078;Z104484470

Chemical Property of 2-Phenoxybutanoic acid

Chemical Property:

• Vapor Pressure: 0.00721mmHg at 25°C
• Melting Point: 79-83 °C
• Refractive Index: 1.524
• Boiling Point: 258 °C at 760 mmHg
• PKA: 3.22±0.10(Predicted)
• Flash Point: 115.3 °C
• PSA: 46.53000
• Density: 1.14 g/cm³
• LogP: 1.92860
• Storage Temp.: 2-8°C
• XLogP3: 2.4
• 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:

97% ^*data from raw suppliers

2-phenoxybutanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Phenoxybutanoic acid

There total 12 articles about 2-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:

2-phenoxybutyric acid, 3-(3,4-epoxy-4-methylcyclohexyl)butyl ester (64125-57-1) + 2-phenoxybutyric acid, 3-(4-methyl-3-cyclohexenyl)butylester (51275-62-8) → 2-phenoxybutyric acid (13794-14-4)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane;

Reference yield:

2-Bromobutyric acid (80-58-0) + phenol (108-95-2,27073-41-2) → 2-phenoxybutyric acid (13794-14-4)

Guidance literature:

With sodium hydroxide; In ethanol; for 24h; Heating;

DOI:10.1021/jm00037a023

Reference yield:

3-Methyl-2-phenoxy-acrylsaeure-methylester (92016-89-2) → 2-phenoxybutyric acid (13794-14-4)

Guidance literature:

Multi-step reaction with 2 steps

1: aq. NaOH / methanol

2: H₂ / Pd-C

With sodium hydroxide; hydrogen; palladium on activated charcoal; In methanol;

DOI:10.1039/jr9630004210

upstream raw materials:

Methyl 2-bromobutyrate

phenol

α-phenoxy-2-butenoic acid

3-Phenoxy-pentanon-⁽²⁾

Downstream raw materials:

2-phenoxybutyryl chloride

2-(2,4-dichlorophenoxy)butanoic acid

(S)-2-phenoxy-3-phenylpropanoic acid

(R)-2-ethyl-2-phenoxyacetic acid