4-Tert-butylbenzyl alcohol

Base Information

• Chemical Name: 4-Tert-butylbenzyl alcohol
• CAS No.: 877-65-6
• Molecular Formula: C11H16O
• Molecular Weight: 164.247
• Hs Code.: 29062990
• European Community (EC) Number: 212-894-1
• UNII: T4Q3YX9P4N
• DSSTox Substance ID: DTXSID5061249
• Nikkaji Number: J149.821E
• Wikidata: Q43686037
• Mol file: 877-65-6.mol

Synonyms:4-TERT-BUTYLBENZYL ALCOHOL;877-65-6;(4-(tert-Butyl)phenyl)methanol;(4-tert-Butylphenyl)methanol;4-t-butylbenzyl alcohol;p-tert-Butylbenzyl alcohol;Benzenemethanol, 4-(1,1-dimethylethyl)-;4-(1,1-Dimethylethyl)benzenemethanol;4-tert-butylbenzylalcohol;T4Q3YX9P4N;EINECS 212-894-1;AI3-21419;4-t-butylbenzylalcohol;4(t-Butyl)benzylalcohol;UNII-T4Q3YX9P4N;4-(tert-Buyl)benzyl alcohol;4-(tert-butyl)benzyl alcohol;SCHEMBL113722;4-(tert-butyl)-benzyl alcohol;(4-tert-Butylphenyl)methanol #;DTXSID5061249;CHEBI:167335;4-tert-Butylbenzyl alcohol, 98%;STR01483;MFCD00004662;AKOS000121287;AM84060;CS-W014310;B1761;FT-0619501;EN300-21330;H10785

Chemical Property of 4-Tert-butylbenzyl alcohol

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.0114mmHg at 25°C
• Refractive Index: n20/D 1.517(lit.)
• Boiling Point: 250.3 °C at 760 mmHg
• PKA: 14.51±0.10(Predicted)
• Flash Point: 104.8 °C
• PSA: 20.23000
• Density: 0.966 g/cm³
• LogP: 2.47640
• Storage Temp.: Store below +30°C.
• Water Solubility.: Soluble in alcohol and insoluble in water.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 126

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

4-tert-Butylbenzyl Alcohol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CO
• Uses: 4-tert-Butylbenzyl alcohol, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

Technology Process of 4-Tert-butylbenzyl alcohol

There total 53 articles about 4-Tert-butylbenzyl alcohol 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%

4-tert-Butylbenzaldehyde (939-97-9) → p-tert-butylbenzyl alcohol (877-65-6)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 25 ℃; for 0.5h;

DOI:10.1002/anie.201406088

Reference yield: 96.0%

4-(1,1-dimethylethyl)benzoic acid (98-73-7) → p-tert-butylbenzyl alcohol (877-65-6)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; 1.) 0 deg C, 20 min, 2.) room temp., 3 h then 50-60 deg C, 2 h;

DOI:10.1016/S0040-4020(01)89368-6

Reference yield: 92.0%

methyl 4-tert-butylbenzoate (26537-19-9) → p-tert-butylbenzyl alcohol (877-65-6)

Guidance literature:

methyl 4-tert-butylbenzoate; With 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; lithium tert-butoxide; In tetrahydrofuran; at 100 ℃; for 24h; Inert atmosphere;

With methanol; sodium hydroxide; In tetrahydrofuran; at 20 ℃; Inert atmosphere;

upstream raw materials:

phosgene

diethyl ether

1-((benzyloxy)methyl)-4-(tert-butyl)benzene

isopropylmagnesium bromide

Downstream raw materials:

4-tert-butyltoluene

2-(4-tert-butylphenyl)ethanol

1-[2-(4-tert-butyl-benzyloxy)-ethyl]-4-[2-(4-chloro-benzhydryloxy)-ethyl]-piperazine

4-tert-Butylbenzaldehyde

Refernces

• 1、 -. "A method of synthesis of alcohols". Paragraph 0043-0048. . Retrieved 2022/01/10.
• 2、 Xi, Zi-Wei,Yang, Lei,Wang, Dan-Yan,Feng, Chuan-Wei,Qin, Yufeng,Shen, Yong-Miao,Pu, Chaodan,Peng, Xiaogang. "Visible Light Induced Reduction and Pinacol Coupling of Aldehydes and Ketones Catalyzed by Core/Shell Quantum Dots". . p. 2474 - 2488. Retrieved 2021/02/05.