3-Methyl-5-oxo-5-phenylpentanoic acid

Base Information

• Chemical Name: 3-Methyl-5-oxo-5-phenylpentanoic acid
• CAS No.: 2840-61-1
• Molecular Formula: C12H14O3
• Molecular Weight: 206.24
• Hs Code.: 2918300090
• European Community (EC) Number: 851-200-7
• DSSTox Substance ID: DTXSID00374975
• Nikkaji Number: J1.775.581A
• Mol file: 2840-61-1.mol

Synonyms:3-methyl-5-oxo-5-phenylpentanoic acid;2840-61-1;3-Methyl-5-oxo-5-phenylvaleric acid;3-methy-5-oxo-5-phenylpentanoic acid;3-methyl-5-oxo-5-phenyl-pentanoic Acid;3-Methyl-4-benzoylbutyric acid;DTXSID00374975;CAA84061;MFCD01896657;STL177556;3-methyl-5-oxo-5-phenylpentanoicacid;AKOS005370739;CS-0318218;FT-0698163;3-methyl-5-oxo-5-phenylvaleric acid, AldrichCPR;A876723;3-Methyl-5-oxo-5-phenylpentanoic acid;Benzenepentanoic acid, beta-methyl-delta-oxo-;3-Methyl-5-Oxo-5-Phenylvaleric Acid

Chemical Property of 3-Methyl-5-oxo-5-phenylpentanoic acid

Chemical Property:

• Vapor Pressure: 1.54E-06mmHg at 25°C
• Melting Point: 78.5-79.5℃
• Boiling Point: 382.7°C at 760 mmHg
• Flash Point: 199.4°C
• PSA: 54.37000
• Density: 1.133g/cm³
• LogP: 2.37020
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.8
• 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:

97% ^*data from raw suppliers

3-Methyl-5-oxo-5-phenylvalericAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(=O)C1=CC=CC=C1)CC(=O)O
• Uses: 3-Methyl-5-oxo-5-phenylvaleric Acid is used to prepare optically enriched stereoisomers of 4-methyl-2-phenyl-tetrahydro-2H-pyran (Doremox).

Technology Process of 3-Methyl-5-oxo-5-phenylpentanoic acid

There total 11 articles about 3-Methyl-5-oxo-5-phenylpentanoic 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: 93.0%

methyl 3-methyl-5-oxo-5-phenylpentanoate (112473-20-8) → 3-methyl-5-oxo-5-phenylpentanoic acid (2840-61-1)

Guidance literature:

With potassium hydroxide; In methanol;

DOI:10.1139/v02-042

Reference yield:

3-methylglutaric anhydride (4166-53-4) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 3-methyl-5-oxo-5-phenylpentanoic acid (2840-61-1)

Guidance literature:

With aluminium trichloride;

DOI:10.1021/ja01094a033

Reference yield:

acetophenone (98-86-2) → 3-methyl-5-oxo-5-phenylpentanoic acid (2840-61-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium t-butanolate / tetrahydrofuran / 2 h / 0 °C

2: sodium hydroxide; water / tetrahydrofuran / 2 h

With water; sodium hydroxide; sodium t-butanolate; In tetrahydrofuran;

DOI:10.1021/acs.orglett.9b01893

upstream raw materials:

3-methylglutaric anhydride

benzene

(1-methyl-3-oxo-3-phenyl-propyl)-malonic acid

(E)-1-phenyl-2-buten-1-one

Downstream raw materials:

5-phenyl-3-methyl-2-pentanoic acid

C₁₂H₁₇N

4-methyl-2-phenylpiperidine

(4S,6S)-4-methyl-6-phenyl-tetrahydropyran-2-one

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