5-tert-Butylresorcinol

Base Information

• Chemical Name: 5-tert-Butylresorcinol
• CAS No.: 3790-90-7
• Molecular Formula: C10H14O2
• Molecular Weight: 166.22
• UNII: 4CK02BI9LP
• DSSTox Substance ID: DTXSID50191331
• Nikkaji Number: J2.907.354F
• Wikidata: Q27259409
• Mol file: 3790-90-7.mol

Synonyms:5-tert-Butylresorcinol;3790-90-7;UNII-4CK02BI9LP;4CK02BI9LP;5-tert-butylbenzene-1,3-diol;1,3-Benzenediol, 5-(1,1-dimethylethyl)-;5-t-butyl-resorcin;5-TERT-BUTYLRESORCIN;SCHEMBL123887;DTXSID50191331;RESORCINOL, 5-TERT-BUTYL-;5-(1,1-DIMETHYLETHYL)-1,3-BENZENEDIOL;Q27259409

Chemical Property of 5-tert-Butylresorcinol

Chemical Property:

• XLogP3: 2.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 138

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 5-tert-Butylresorcinol

There total 8 articles about 5-tert-Butylresorcinol 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: 100.0%

2-methyl-2-(3,5-dimethoxyphenyl)propane (143029-45-2) → 2-methyl-2-(3,5-dihydroxyphenyl)propane (3790-90-7)

Guidance literature:

With boron tribromide; In dichloromethane; at 25 ℃; for 18h;

DOI:10.1016/S0968-0896(99)00219-9

Reference yield:

1,3-dimethoxy-2-hydroxy-benzene (91-10-1) → 2-methyl-2-(3,5-dihydroxyphenyl)propane (3790-90-7)

Guidance literature:

Multi-step reaction with 4 steps

1.1: 88 percent / methanesulfonic acid / 3 h / 50 °C

2.1: NaH / tetrahydrofuran / 0.17 h / 0 °C

2.2: tetrahydrofuran / 0 - 20 °C

3.1: 3.5 g / Li; NH₃ / tetrahydrofuran; diethyl ether / 1.5 h / -78 °C

4.1: 100 percent / BBr₃ / CH₂Cl₂ / 18 h / 25 °C

With methanesulfonic acid; ammonia; boron tribromide; lithium; sodium hydride; In tetrahydrofuran; diethyl ether; dichloromethane; 1.1: Alkylation / 2.1: Metallation / 2.2: Substitution / 3.1: Reduction / 4.1: Substitution;

DOI:10.1016/S0968-0896(99)00219-9

Reference yield:

4-(tert-butyl)-2,6-dimethoxyphenol (6766-84-3) → 2-methyl-2-(3,5-dihydroxyphenyl)propane (3790-90-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: NaH / tetrahydrofuran / 0.17 h / 0 °C

1.2: tetrahydrofuran / 0 - 20 °C

2.1: 3.5 g / Li; NH₃ / tetrahydrofuran; diethyl ether / 1.5 h / -78 °C

3.1: 100 percent / BBr₃ / CH₂Cl₂ / 18 h / 25 °C

With ammonia; boron tribromide; lithium; sodium hydride; In tetrahydrofuran; diethyl ether; dichloromethane; 1.1: Metallation / 1.2: Substitution / 2.1: Reduction / 3.1: Substitution;

DOI:10.1016/S0968-0896(99)00219-9

upstream raw materials:

3-Amino-5-tert.-butyl-phenol

2-methyl-2-(3,5-dimethoxyphenyl)propane

1,3-dimethoxy-2-hydroxy-benzene

4-(tert-butyl)-2,6-dimethoxyphenol

Downstream raw materials:

2-tert-butyl-6-hydroxy-p-benzoquinone

2,4,4-Trimethyl-3-oxo-pentanoic acid 3-tert-butyl-5-hydroxy-phenyl ester

2,4,4-Trimethyl-3-oxo-pentanoic acid 3-tert-butyl-5-(2,4,4-trimethyl-3-oxo-pentanoyloxy)-phenyl ester

6-Hydroxy-2-tert.butyl-3-<2,5-dioxo-3-tert.butyl-cyclopent-3-en-yl>-1,4-benzochinon