5-Methyl-2-(isopropyl)phenyl isovalerate

Base Information

• Chemical Name: 5-Methyl-2-(isopropyl)phenyl isovalerate
• CAS No.: 69844-33-3
• Molecular Formula: C15H22 O2
• Molecular Weight: 234.338
• European Community (EC) Number: 274-146-0
• UNII: A5Z5X5C4KL
• DSSTox Substance ID: DTXSID70220137
• Nikkaji Number: J318.057C
• Wikidata: Q67880114
• Mol file: 69844-33-3.mol

Synonyms:Thymyl isovalerate;69844-33-3;5-Methyl-2-(isopropyl)phenyl isovalerate;EINECS 274-146-0;Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)phenyl ester;thymylisovalerate;A5Z5X5C4KL;SCHEMBL19919418;DTXSID70220137;5-Methyl-2-(1-methylethyl)phenyl 3-methylbutanoate;3-Methylbutyric acid 5-methyl-2-isopropylphenyl ester;Q67880114

Chemical Property of 5-Methyl-2-(isopropyl)phenyl isovalerate

Chemical Property:

• Vapor Pressure: 0.00158mmHg at 25°C
• Boiling Point: 294.9°C at 760 mmHg
• Flash Point: 106.7°C
• PSA: 26.30000
• Density: 0.963g/cm³
• LogP: 4.06990
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 245

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC(=O)CC(C)C

Technology Process of 5-Methyl-2-(isopropyl)phenyl isovalerate

There total 8 articles about 5-Methyl-2-(isopropyl)phenyl isovalerate 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: 81.0%

thymol (89-83-8) + isopentanoyl chloride (108-12-3) → 2-Isopropyl-5-methylphenyl 3-methylbutanoate (69844-33-3)

Guidance literature:

With triethylamine; In dichloromethane; at 0 ℃; for 3h; Reflux;

DOI:10.17344/acsi.2017.3356

Reference yield:

3-methylbutyric acid (503-74-2) → 2-Isopropyl-5-methylphenyl 3-methylbutanoate (69844-33-3)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / dichloromethane / 1 h / Reflux

2: sodium hydroxide / water / 20 °C

With thionyl chloride; sodium hydroxide; In dichloromethane; water;

DOI:10.1016/j.jep.2010.07.009

Reference yield:

3-methylbutyric acid (503-74-2) + thymol (89-83-8) → 2-Isopropyl-5-methylphenyl 3-methylbutanoate (69844-33-3)

Guidance literature:

With trichlorophosphate;

upstream raw materials:

3-methylbutyric acid

thymol

isopentanoyl chloride

thionyl chloride

Downstream raw materials:

1-(4-hydroxy-5-isopropyl-2-methyl-phenyl)-3-methyl-butan-1-one

thymol

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