4'-tert-Butylacetophenone

Base Information

• Chemical Name: 4'-tert-Butylacetophenone
• CAS No.: 943-27-1
• Molecular Formula: C12H16O
• Molecular Weight: 176.258
• Hs Code.: 29143990
• European Community (EC) Number: 213-399-3
• NSC Number: 826
• UNII: JAH8J5D78Y
• DSSTox Substance ID: DTXSID4061337
• Nikkaji Number: J127.113J
• Wikidata: Q63395335
• Mol file: 943-27-1.mol

Synonyms:4'-tert-Butylacetophenone;943-27-1;1-(4-tert-Butylphenyl)ethanone;1-(4-(tert-Butyl)phenyl)ethanone;p-tert-Butylacetophenone;4-tert-Butylacetophenone;Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-;Acetophenone, 4'-tert-butyl-;1-(4-tert-butyl-phenyl)-ethanone;1-(4-tert-butylphenyl)ethan-1-one;MFCD00017256;1-[4-(tert-butyl)phenyl]ethan-1-one;JAH8J5D78Y;4-TERT-BUTYLPHENYL METHYL KETONE;Ethanone, 1-(4-(1,1-dimethylethyl)phenyl)-;NSC 826;NSC-826;Ebastine Impurity B (4'-tert-Butylacetophenone);EINECS 213-399-3;1-((1,1-Dimethylethyl)phenyl)ethanone;1-[4-(1,1-Dimethylethyl)phenyl]ethanone;Ethanone, 1-((1,1-dimethylethyl)phenyl)-;Ethanone, 1-[(1,1-dimethylethyl)phenyl]-;43133-94-4;1-(4-(tert-butyl)phenyl)ethan-1-one;4-tert-Butylphenyl methyl ketone;NSC826;p-t-butylacetophenone;4'-t-Butylacetophenone;p-tert-Butylacetylbenzene;4'-tert.butylacetophenone;p-tert.-Butyl-acetophenon;UNII-JAH8J5D78Y;4'-tert-butyl acetophenone;4-(tert-butyl)acetophenone;4\'-tert-Butylacetophenone;4/'-Tert-Butylacetophenone;p - tert - butylacetophenone;SCHEMBL397829;DTXSID4061337;UYFJYGWNYQCHOB-UHFFFAOYSA-;4'-tert-Butylacetophenone, 97%;Ethanone,1-dimethylethyl)phenyl]-;1-(4-tert-Butylphenyl)ethanone #;STR02739;BBL036992;STK501068;4'-(TERT-BUTYL)-ACETOPHENONE;AKOS000120891;CS-W020585;FS-1037;NCGC00339231-01;SY017114;FT-0601118;EN300-18619;AB00633280-03;A905056;4 inverted exclamation mark -tert-Butylacetophenone;W-100200;Q63395335;Z85956680;F0001-2263

Chemical Property of 4'-tert-Butylacetophenone

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Melting Point: 17-18 °C (dimorphic)(lit.)
• Refractive Index: n20/D 1.52(lit.)
• Boiling Point: 253.1 °C at 760 mmHg
• Flash Point: 30 °C
• PSA: 17.07000
• Density: 0.939 g/cm³
• LogP: 3.18670
• Storage Temp.: Flammables area
• Water Solubility.: insoluble
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 180

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-tert-Butylacetophenone ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,Xi
• Hazard Codes: Xn,Xi
• Statements: 10-36/37/38-20/21/22
• Safety Statements: 16-29-33-36/37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)C1=CC=C(C=C1)C(C)(C)C
• Uses: 4-tert-Butylacetophenone is an Impurity arising in the synthesis of Ebastine (E320000). Ebastine Impurity B. 4'-tert-Butylacetophenone is used in the synthesis of 2-pyridone derivatives. 4′-tert-Butylacetophenone may be used in the synthesis of 2-pyridone derivatives and their fluorescence spectra has been evaluated.

Technology Process of 4'-tert-Butylacetophenone

There total 68 articles about 4'-tert-Butylacetophenone 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-Butylphenylacetylene (772-38-3) → 4'-t-butylacetophenone (943-27-1)

Guidance literature:

With hydrogenchloride; water; cetyltrimethylammonim bromide; In isopropyl alcohol; at 140 ℃; for 16h; Time;

DOI:10.1002/cssc.201200838

Reference yield: 98.0%

1-(4-tert-butylphenyl)ethanol (101325-12-6,101325-14-8,119479-30-0,34386-42-0) → 4'-t-butylacetophenone (943-27-1)

Guidance literature:

With polymer-immobilized TEMPO radical; sodium hydrogencarbonate; sodium bromide; In water; at 0 ℃; Electrochemical reaction;

DOI:10.1246/bcsj.78.1677

Reference yield: 95.0%

4-ethyl-tert-butylbenzene (7364-19-4) → 4'-t-butylacetophenone (943-27-1)

Guidance literature:

With pyridine; N-hydroxyphthalimide; tetrabutylammonium tetrafluoroborate; oxygen; In 2,2,2-trifluoroethanol; acetonitrile; at 25 - 30 ℃; Electrolysis;

DOI:10.1007/s11426-021-1061-x

upstream raw materials:

tert-butylbenzene

acetic anhydride

acetic acid

acetyl chloride

Downstream raw materials:

4-ethyl-tert-butylbenzene

1-(4-tert-butylphenyl)ethanol

1-(3-bromo-4-(tert-butyl)phenyl)ethan-1-one

4-(1,1-dimethylethyl)benzoic acid

Refernces

• 1、 Guo, Weisi,Li, Ming,Li, Yufeng,Wang, Tao,Wen, Lirong,Zhang, Shanxue. "Electrochemical Benzylic C(sp3)-H Isothiocyanation". supporting information. p. 1742 - 1746. Retrieved 2022/03/14.
• 2、 Xie, Ya,Wang, Jingjing,Wang, Yunyun,Han, Sheng,Yu, Han. "Hydration of Alkynes to Ketones with an Efficient and Practical Polyoxomolybdate-based Cobalt Catalyst". . p. 4985 - 4989. Retrieved 2021/10/12.