3-Methyl-15-phenylpentadecanoic acid

Base Information

• Chemical Name: 3-Methyl-15-phenylpentadecanoic acid
• CAS No.: 116754-80-4
• Molecular Formula: C22H36O2
• Molecular Weight: 332.52
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID90922146
• Mol file: 116754-80-4.mol

Synonyms:15-phenyl-beta-methylpentadecanoic acid;MPPA

Chemical Property of 3-Methyl-15-phenylpentadecanoic acid

Chemical Property:

• Vapor Pressure: 2.26E-09mmHg at 25°C
• Melting Point: 37-39 °C
• Refractive Index: 1.498
• Boiling Point: 463 °C at 760 mmHg
• PKA: 4.80±0.10(Predicted)
• Flash Point: 359.6 °C
• PSA: 37.30000
• Density: 0.954 g/cm³
• LogP: 6.63100
• XLogP3: 8.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 332.271530387
• Heavy Atom Count: 24
• Complexity: 294

Purity/Quality:

98%min ^*data from raw suppliers

15-Phenyl-3-methylpentadecanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCCCCCCCCCCCC1=CC=CC=C1)CC(=O)O

Technology Process of 3-Methyl-15-phenylpentadecanoic acid

There total 29 articles about 3-Methyl-15-phenylpentadecanoic 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: 91.0%

14-phenyl-2(RS)-methyltetradecanenitrile (116754-75-7) → 15-Phenyl-3(R,S)-methylpentadecanoic Acid (116754-80-4)

Guidance literature:

With potassium hydroxide; In ethylene glycol; for 6h; Heating;

DOI:10.1021/jm00369a027

Reference yield: 77.0%

2-(3(R,S)-Methyl-4-carboxybutyl)-5-(6-phenylhexyl)-thiophene (88336-91-8) → 15-Phenyl-3(R,S)-methylpentadecanoic Acid (116754-80-4)

Guidance literature:

With sodium hydroxide; Ra-Ni; for 18h; Heating;

DOI:10.1021/jm00369a027

Reference yield:

14-phenyl-2(RS)-methyltetradecan-1-ol (116754-69-9) → 15-Phenyl-3(R,S)-methylpentadecanoic Acid (116754-80-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 85 percent / Me₃SiI / CH₂Cl₂ / 24 h / Ambient temperature

2: 82 percent / dimethylsulfoxide / 2 h / 80 °C

3: 91 percent / KOH / ethane-1,2-diol / 6 h / Heating

With potassium hydroxide; trimethylsilyl iodide; In dichloromethane; ethylene glycol; dimethyl sulfoxide;

DOI:10.1021/jm00369a027

upstream raw materials:

2-(3(R,S)-Methyl-4-carboxybutyl)-5-(6-phenylhexyl)-thiophene

14-phenyl-2(RS)-methyltetradecanenitrile

11-bromoundecanoic acid

11-bromoundecanoyl chloride

Downstream raw materials:

Methyl 15-(p-Aminophenyl)-3(R,S)-methyl-pentadecanoate

Methyl 15-(p-Nitrosophenyl)-3(R,S)-methylpentadecanoate

1-<4-(13(R,S)-Methyl-14-carboxytetradecyl)-phenyl>-3,3-(1,5-pentanediyl)triazene

1-<4-(13(R,S)-Methyl-14-carbomethoxytetradecyl)-phenyl>-3,3-(1,5-pentanediyl)triazene

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