1-Pivaloyl-2,3,5-trimethylhydroquinone

Base Information

• Chemical Name: 1-Pivaloyl-2,3,5-trimethylhydroquinone
• CAS No.: 112109-69-0
• Molecular Formula: C14H21O3
• Molecular Weight: 236.311
• DSSTox Substance ID: DTXSID80565622
• Wikidata: Q82450823
• Mol file: 112109-69-0.mol

Synonyms:1-PIVALOYL-2,3,5-TRIMETHYLHYDROQUINONE;112109-69-0;(4-hydroxy-2,3,5-trimethylphenyl) 2,2-dimethylpropanoate;4-Hydroxy-2,3,5-trimethylphenyl 2,2-dimethylpropanoate;4-hydroxy-2,3,5-trimethylphenyl pivalate;2,3,6-trimethyl-4-(pivaloyloxy)phenol;SCHEMBL5958117;DTXSID80565622;UFMQDNRRAHRPCN-UHFFFAOYSA-N;AKOS030254384;4-hydroxy-2,3,5-trimethylphenol pivalate

Chemical Property of 1-Pivaloyl-2,3,5-trimethylhydroquinone

Chemical Property:

• Melting Point: 120-122°C
• Boiling Point: 332.3±30.0 °C(Predicted)
• PKA: 10.39±0.30(Predicted)
• PSA: 46.53000
• Density: 1.055±0.06 g/cm3(Predicted)
• LogP: 3.26890
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 236.14124450
• Heavy Atom Count: 17
• Complexity: 280

Purity/Quality:

97% ^*data from raw suppliers

1-Pivaloyl-2,3,5-trimethylhydroquinone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1O)C)C)OC(=O)C(C)(C)C
• Uses: 1-Pivaloyl-2,3,5-trimethylhydroquinone (cas# 112109-69-0) is a compound useful in organic synthesis.

Technology Process of 1-Pivaloyl-2,3,5-trimethylhydroquinone

There total 1 articles about 1-Pivaloyl-2,3,5-trimethylhydroquinone 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: 87.0%

Trimethylhydroquinone (700-13-0) + pivaloyl chloride (3282-30-2) → 4-hydroxy-2,3,5-trimethylphenyl pivalate (112109-69-0)

Guidance literature:

With pyridine; In dichloromethane; Ambient temperature;

DOI:10.1021/jm00122a022

Reference yield: 99.0%

tert-butyldimethylsilyl chloride (18162-48-6) + 4-hydroxy-2,3,5-trimethylphenyl pivalate (112109-69-0) → 4-<(tert-Butyldimethylsilyl)oxy>-2,3,5-trimethyl-1-(pivaloyloxy)benzene (112109-70-3)

Guidance literature:

With 1H-imidazole; In N,N-dimethyl-formamide; at 20 ℃; for 48h;

Reference yield: 64.0%

benzyl bromide (100-39-0) + 4-hydroxy-2,3,5-trimethylphenyl pivalate (112109-69-0) → 2,2-dimethylpropanoic acid, 2,3,5-trimethyl-4-(phenylmethoxy)phenyl ester

Guidance literature:

4-hydroxy-2,3,5-trimethylphenyl pivalate; With sodium hydride; In DMF (N,N-dimethyl-formamide); at 0 ℃; for 0.5h;

benzyl bromide; In DMF (N,N-dimethyl-formamide); at 20 ℃; for 4h;

upstream raw materials:

Trimethylhydroquinone

pivaloyl chloride

Downstream raw materials:

1-hexyloxy-2,3,6-trimethyl-4-pivaloyloxybenzene

4-<(tert-Butyldimethylsilyl)oxy>-2,3,5-trimethyl-1-(pivaloyloxy)benzene

4-(tert-butyldimethylsilyloxy)-2,3,5-trimethylphenol

5-(4-Hydroxy-2,3,5-trimethylphenoxy)-2,2-dimethylpentanol

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