5-Oxo-3-phenylhexanoic acid

Base Information

• Chemical Name: 5-Oxo-3-phenylhexanoic acid
• CAS No.: 6049-47-4
• Molecular Formula: C12H14O3
• Molecular Weight: 206.241
• DSSTox Substance ID: DTXSID40874303
• Mol file: 6049-47-4.mol

Synonyms:5-oxo-3-phenylhexanoic acid;6049-47-4;CBDivE_009944;5-keto-3-phenyl-hexanoic acid;SCHEMBL9857550;DTXSID40874303;BBL008968;STK370284;5-OXO-3-PHENYL-HEXANOIC ACID;AKOS005446106;VS-02013;CS-0331647;SR-01000198097;SR-01000198097-1

Chemical Property of 5-Oxo-3-phenylhexanoic acid

Chemical Property:

• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 206.094294304
• Heavy Atom Count: 15
• Complexity: 229

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 5-Oxo-3-phenylhexanoic acid

There total 36 articles about 5-Oxo-3-phenylhexanoic 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: 94.0%

3-phenyl-6-methylidenetetrahydro-2-pyranone (92912-02-2) → 5-oxo-3-phenylhexanoic acid (6049-47-4)

Guidance literature:

With lithium hydroxide; In ethanol; at 25 ℃; for 1h;

DOI:10.1021/jm00152a011

Reference yield: 68.0%

3-phenyl-5-hexynoic acid (92898-16-3) → 5-oxo-3-phenylhexanoic acid (6049-47-4)

Guidance literature:

With sulfuric acid; mercury(II) oxide; In water; at 70 ℃; for 1h;

DOI:10.1021/jo00277a040

Reference yield:

→ 5-oxo-3-phenylhexanoic acid (6049-47-4)

Guidance literature:

With silver(l) oxide;

DOI:10.1021/ja01163a076

upstream raw materials:

5-phenyl-cyclohexane-1,3-dione

ethyl 6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyridine-5-carboxylate

2-methyl-6-oxo-4-phenyl-5,6-dihydro-4H-pyran-3-carboxylic acid ethyl ester

5-oxo-3-phenyl-hexanenitrile

Downstream raw materials:

ethyl 5-oxo-3-phenylhexanoate

3-phenyl-5-semicarbazono-hexanoic acid

5-hydroxy-3-phenyl-hexanoic acid-lactone

4-phenyl-6-methyl-3,4-dihydro-2-pyranone

Refernces

• 1、 Reed,Katzenellenbogen. "β-substituted β-phenylpropionyl chymotrypsins. Structural and stereochemical features in stable acyl enzymes". . p. 1162 - 1176. Retrieved 2007/10/02.
• 2、 Sato, Masayuki,Kano, Kazuya,Kitazawa, Noritaka,Hisamichi, Hiroyuki,Kaneko, Chikara. "USE OF 1,3-DIOXIN-4-ONES AND THEIR RELATED COMPOUNDS IN SYNTHESIS. 27. NOVEL ASYMMETRIC HETERO-DIELS-ALDER REACTION USING CHIRAL SPIRO 5-METHYLENE-1,3-DIOXANE-4,6-DIONES HAVING 1-MENTHONE AT THE 2-POSITION". . p. 1229 - 1232. Retrieved 2007/10/02.