3-Tert-butylbenzaldehyde

Base Information

• Chemical Name: 3-Tert-butylbenzaldehyde
• CAS No.: 23039-28-3
• Molecular Formula: C11H14O
• Molecular Weight: 162.232
• Hs Code.: 2912299000
• DSSTox Substance ID: DTXSID90436531
• Nikkaji Number: J635.359B
• Mol file: 23039-28-3.mol

Synonyms:3-tert-butylbenzaldehyde;23039-28-3;3-(tert-butyl)benzaldehyde;3-tert-butyl-benzaldehyde;Benzaldehyde, 3-(1,1-dimethylethyl)-;m-tert-butylbenzaldehyde;3-tert-butyl benz-aldehyde;SCHEMBL309484;DTXSID90436531;HKEQMVXZDQLSDY-UHFFFAOYSA-N;3-(1,1-Dimethylethyl)benzaldehyde;MFCD11100027;AKOS005256579;FS-5609;SB35643;CS-0110008;FT-0716525;EN300-266346;Z1198310513

Chemical Property of 3-Tert-butylbenzaldehyde

Chemical Property:

• Vapor Pressure: 0.075mmHg at 25°C
• Refractive Index: 1.525
• Boiling Point: 228.022 °C at 760 mmHg
• Flash Point: 91.961 °C
• PSA: 17.07000
• Density: 0.967 g/cm³
• LogP: 2.79660
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 155

Purity/Quality:

98%min ^*data from raw suppliers

3-tert-Butylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Tert-butylbenzaldehyde

There total 12 articles about 3-Tert-butylbenzaldehyde 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: 90.0%

3-tert-butyl-5,6-dihydrobenzaldehyde (103668-96-8) → 3-(tert-butyl)benzaldehyde (23039-28-3)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; for 48h;

DOI:10.1021/jo00370a024

Reference yield:

4-tert-butyltoluene (98-51-1) → 4-tert-Butylbenzaldehyde (939-97-9) + 3-(tert-butyl)benzaldehyde (23039-28-3)

Guidance literature:

With iron(III) chloride; In toluene; at 20 ℃; for 0.5h; Oxidation;

Reference yield:

cerium (IV) ammonium nitrate + m-t-butyltoluene (1075-38-3) → 3-(tert-butyl)benzaldehyde (23039-28-3)

Guidance literature:

In aq. acetic acid; hexane;

upstream raw materials:

tertiary butyl chloride

benzaldehyde

3-tert-butylbenzyl alcohol

3-tert-butyl-5,6-dihydrobenzaldehyde

Downstream raw materials:

3-tert-butyl-benzaldehyde-semicarbazone

Benzo[b]thiophen-3-yl-(3-tert-butyl-phenyl)-methanol

2-<3-t-Butylphenyl>indan-1,3-dion

3-t-Butylbenzoic acid

Refernces

• 1、 Doherty, Elizabeth M.,Fotsch, Christopher,Bo, Yunxin,Chakrabarti, Partha P.,Chen, Ning,Gavva, Narender,Han, Nianhe,Kelly, Michael G.,Kincaid, John,Klionsky, Lana,Liu, Qingyian,Ognyanov, Vassil I.,Tamir, Rami,Wang, Xianghong,Zhu, Jiawang,Norman, Mark H.,Treanor, James J. S.. "Discovery of potent, orally available vanilloid receptor-1 antagonists. Structure-activity relationship of N-aryl cinnamides". . p. 71 - 90. Retrieved 2007/10/03.
• 2、 Moreno-Manas, Marcial,Cuberes, Ma. Rosa,Palacin, Celia,Raga, Manuel,Castello, Josep M.,Ortiz, Jose A.. "New imidazole anti-fungal agents derived from benzothiophene. Part II". . p. 477 - 482. Retrieved 2007/10/02.