4-tert-Butylbenzaldehyde

Base Information

• Chemical Name: 4-tert-Butylbenzaldehyde
• CAS No.: 939-97-9
• Deprecated CAS: 34032-41-2
• Molecular Formula: C11H14O
• Molecular Weight: 162.232
• Hs Code.: 29122990
• European Community (EC) Number: 213-367-9
• UNII: QXF0QY8503
• DSSTox Substance ID: DTXSID6027343
• Nikkaji Number: J298.539J
• Wikidata: Q15725613
• ChEMBL ID: CHEMBL242962
• Mol file: 939-97-9.mol

Synonyms:4-tert-Butylbenzaldehyde;939-97-9;4-(tert-Butyl)benzaldehyde;Benzaldehyde, 4-(1,1-dimethylethyl)-;p-t-Butylbenzaldehyde;p-tert-Butylbenzaldehyde;4-t-butylbenzaldehyde;4-Tert-ButYl-Benzaldehyde;Benzaldehyde, p-tert-butyl-;4-t-butyl benzaldehyde;UNII-QXF0QY8503;QXF0QY8503;DTXSID6027343;4-(1,1-dimethylethyl)benzaldehyde;EINECS 213-367-9;MFCD00035742;AI3-37199;EC 213-367-9;4-Tert-Butyl Benzaldehyde;butyl benzaldehyde;p-TBB;4-tertbutylbenzaldehyde;4-t-butyl-benzaldehyde;p-tert.butylbenzaldehyde;4-(t-butyl)benzaldehyde;p-tert.-butylbenzaldehyde;p-tert.butyl-benzaldehyde;para-t-butyl benzaldehyde;4-tert.-butylbenzaldehyde;para-tert-butylbenzaldehyde;p-tert.-butyl-benzaldehyde;p-Tert-butylbenzaldehyde, g;para-tert.-butylbenzaldehyde;SCHEMBL43060;CHEMBL242962;DTXCID707343;4-tert-Butylbenzaldehyde, 97%;BDBM85652;BCP26913;STR02262;Tox21_200452;4-(1,1-Dimethylethyl)-benzaldehyde;AB8546;BBL011456;STL146568;AKOS000120098;4-T-BUTYL BENZALDEHYDE [INCI];CS-W013255;PS-8753;NCGC00248626-01;NCGC00258006-01;AC-15537;CAS-939-97-9;B1760;FT-0619491;EN300-18313;W-100220;Q15725613;Z57887687

Chemical Property of 4-tert-Butylbenzaldehyde

Chemical Property:

• Appearance/Colour: clear to pale yellow liquid
• Vapor Pressure: 0.0372mmHg at 25°C
• Melting Point: 245-246 °C
• Refractive Index: 1.5270
• Boiling Point: 240.8 °C at 760 mmHg
• Flash Point: 96.9 °C
• PSA: 17.07000
• Density: 0.966 g/cm³
• LogP: 2.79660
• Storage Temp.: Store below +30°C.
• Sensitive.: Air & Light Sensitive
• Water Solubility.: Soluble in water.
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 147

Purity/Quality:

99% ^*data from raw suppliers

4-tert-Butylbenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,Xi
• Hazard Codes: Xn,N,Xi
• Statements: 22-43-50/53
• Safety Statements: 36/37-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C=O
• Uses: Used for preparing isoxazolyl penicillin derivatives. 4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes. It is also an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds. 4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes.

Technology Process of 4-tert-Butylbenzaldehyde

There total 146 articles about 4-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: 93.0%

N-(4-tert-butylbenzyl)-4-tert-butylaniline → 4-tert-Butylbenzaldehyde (939-97-9) + 4-tert-Butylaniline (769-92-6)

Guidance literature:

N-(4-tert-butylbenzyl)-4-tert-butylaniline; With oxygen; toluene-4-sulfonic acid; dimethyl sulfoxide; In toluene; at 100 ℃; for 119h; Green chemistry;

With hydrogenchloride; In water; at 20 ℃; for 1h; Reagent/catalyst; Temperature; Green chemistry;

DOI:10.1246/cl.190854

Reference yield: 84.0%

methanol (67-56-1) + (E)-1,1'-(1,2-ethenediyl)bis(4-butyl)benzene (79135-54-9,114530-47-1,123356-27-4,64392-50-3) → 4-tert-Butylbenzaldehyde (939-97-9) + methyl 4-tert-butylbenzoate (26537-19-9)

Guidance literature:

With iodine; oxygen; trifluoroacetic acid; In ethyl acetate; for 20h; Solvent; Reagent/catalyst; Irradiation;

DOI:10.1055/s-0033-1340735

Reference yield: 71.0%

methanol (67-56-1) + 4-tert-butyltoluene (98-51-1) → 4-tert-Butylbenzaldehyde (939-97-9) + methyl 4-tert-butylbenzoate (26537-19-9) + 4-t-butylbenzaldehyde dimethyl acetal (3395-82-2)

Guidance literature:

With sodium perchlorate; Tris(2,4-dibromophenyl)amine; In dichloromethane; Yields of byproduct given; indirect electrochemical oxidation;

DOI:10.1016/S0040-4020(01)87454-8

upstream raw materials:

di-tert-butyl peroxide

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

1-(bromomethyl)-4-(1,1-dimethylethyl)benzene

4-tert-butylmagnesium bromide

Downstream raw materials:

4-tert-butyl-3-nitro-benzaldehyde

4-tert-butyl-3,5-dinitrobenzaldehyde

4-(1,1-dimethylethyl)benzoic acid

p-tert-butyl-α-methyl-3-phenylprop-2-enal

Refernces

• 1、 Alabbad, Saad,Adil,Alwarthan, Abdulrahman,Siddiqui, M. Rafiq H.. "Liquid phase selective oxidation of aromatic alcohols employing nanoparticles of Zirconia supported on nickel manganese oxide: Synthesis, characterization and catalytic evaluation". . p. 8927 - 8932. Retrieved 2013.
• 2、 Grigoropoulou,Clark,Hall,Scott. "The selective oxidation of benzyl alcohols in a membrane reactor". . p. 547 - 548. Retrieved 2001.
• 3、 Fang, Wenhao,Zhang, Qinghong,Chen, Jing,Deng, Weiping,Wang, Ye. "Gold nanoparticles on hydrotalcites as efficient catalysts for oxidant-free dehydrogenation of alcohols". . p. 1547 - 1549. Retrieved 2010.
• 4、 Hkiri, Shaima,Touil, Soufiane,Samarat, Ali,Sémeril, David. "Functionalized-1,3,4-oxadiazole ligands for the ruthenium-catalyzed Lemieux-Johnson type oxidation of olefins and alkynes in water". . . Retrieved 2021/11/30.
• 5、 Cai, Junkai,Cai, Wei,Du, Zenggang,Duan, Chunying,He, Cheng,Ji, Guanfeng,Wei, Jianwei,Zhao, Liang. "A Metal–Organic Framework as a Multiphoton Excitation Regulator for the Activation of Inert C(sp3)?H Bonds and Oxygen". supporting information. . Retrieved 2021/11/27.