4-tert-Butylphenyl cyclopropyl ketone

Base Information

• Chemical Name: 4-tert-Butylphenyl cyclopropyl ketone
• CAS No.: 38675-79-5
• Molecular Formula: C14H18O
• Molecular Weight: 202.296
• European Community (EC) Number: 254-078-8
• NSC Number: 163106
• UNII: 8VQU2D372E
• DSSTox Substance ID: DTXSID90191971
• Nikkaji Number: J319.825A
• Wikidata: Q72504028
• ChEMBL ID: CHEMBL2138066
• Mol file: 38675-79-5.mol

Synonyms:38675-79-5;4-tert-Butylphenyl cyclopropyl ketone;(4-tert-butylphenyl)(cyclopropyl)methanone;(4-tert-butylphenyl)-cyclopropylmethanone;(4-(tert-Butyl)phenyl)(cyclopropyl)methanone;MLS003106552;8VQU2D372E;[4-(tert-Butyl)phenyl](cyclopropyl)methanone;EINECS 254-078-8;NSC-163106;Cyclopropyl [4-(1,1-dimethylethyl)phenyl]methanone;Cyclopropyl [4-(1,1-Dimethylethyl)Phenyl]- Methanone;Methanone, cyclopropyl(4-(1,1-dimethylethyl)phenyl)-;NSC163106;Maybridge1_000126;MixCom1_000236;UNII-8VQU2D372E;CHEMBL2138066;SCHEMBL11057658;DTXSID90191971;CYCLOPROPYL [4-(1,1-DIMETHYLETHYL)PHENYL]-METHANONE;CCG-50104;Cyclopropyl 4-tert-butylphenyl ketone;AKOS009159031;NSC 163106;SMR001821450;FT-0639488;P-TERT-BUTYLPHENYL CYCLOPROPYL KETONE;KETONE, P-TERT-BUTYLPHENYL CYCLOPROPYL;SR-01000004630;SR-01000004630-1;SR-01000004630-2;Methyl2-Methyl-3-Oxo-Tetrahydrothiophene-2-Carbonate

Chemical Property of 4-tert-Butylphenyl cyclopropyl ketone

Chemical Property:

• Appearance/Colour: white to slightly brown crystalline powder
• Vapor Pressure: 0.000923mmHg at 25°C
• Melting Point: 56-60 °C
• Refractive Index: 1.54
• Boiling Point: 303.6 °C at 760 mmHg
• Flash Point: 126.4 °C
• Density: 1.027 g/cm1.027 g/cm3
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 202.135765193
• Heavy Atom Count: 15
• Complexity: 237

Purity/Quality:

99% ^*data from raw suppliers

4-Tert-ButylphenylCyclopropylKetone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)C2CC2

Technology Process of 4-tert-Butylphenyl cyclopropyl ketone

There total 9 articles about 4-tert-Butylphenyl cyclopropyl ketone 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: 92.0%

(4-bromophenyl)(cyclopropyl)methanone (6952-89-2) + N-tert-butyl-1-(2,4,6-trimethoxyphenyl)methanimine → (4-(tert-butyl)phenyl)(cyclopropyl)methanone (38675-79-5)

Guidance literature:

With dipotassium hydrogenphosphate; nickel(II) bis(2,2,6,6-tetramethyl-3,5-heptanedionate); [4,4′-bis(1,1-dimethylethyl)-2,2′-bipyridine-N1,N1′]bis{3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-κN]phenyl-κC}iridium(III) hexafluorophosphate; tetrabutyl-ammonium chloride; In dimethyl sulfoxide; at 20 ℃; for 48h; UV-irradiation; Inert atmosphere; Glovebox;

DOI:10.1021/jacs.1c10150

Reference yield: 52.0%

Methyltriphenylphosphonium bromide (1779-49-3) + 4'-tert-butyl-4-chlorobutyrophenone (43076-61-5) → α-(4-tert-butyl)phenylvinylcyclopropane (933054-41-2) + 1-tert-butyl-4-(5-chloropent-1-en-2-yl)benzene + (4-(tert-butyl)phenyl)(cyclopropyl)methanone (38675-79-5)

Guidance literature:

With sodium hexamethyldisilazane; In tetrahydrofuran; at 25 ℃; for 1h;

DOI:10.1021/jo061781a

Reference yield:

tricyclopropylbismuthane (925430-09-7) + carbon monoxide (201230-82-2) + 1-tert-butyl-4-iodobenzene (35779-04-5) → (4-(tert-butyl)phenyl)(cyclopropyl)methanone (38675-79-5)

Guidance literature:

With (η3-allyl)(N,N'-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene)chloropalladium(II); sodium carbonate; lithium chloride; In N,N-dimethyl-formamide; at 80 ℃; for 16h; under 760.051 Torr; Temperature; Inert atmosphere; Sealed tube;

DOI:10.1055/s-0036-1590832

upstream raw materials:

tertiary butyl chloride

cyclopropyl phenyl ketone

Methyltriphenylphosphonium bromide

4'-tert-butyl-4-chlorobutyrophenone

Downstream raw materials:

1-(4-(tert-butyl)phenyl)butan-1-one

α-(4-tert-butyl)phenylvinylcyclopropane

(Z)-1-tert-butyl-4-(1-cyclopropylbuta-1,3-dienyl)benzene