2',4',5'-Trimethylacetophenone

Base Information

• Chemical Name: 2',4',5'-Trimethylacetophenone
• CAS No.: 2040-07-5
• Molecular Formula: C11H14 O
• Molecular Weight: 162.232
• Hs Code.: 29143900
• European Community (EC) Number: 218-036-2
• NSC Number: 833
• UNII: JV1NB36J5A
• DSSTox Substance ID: DTXSID30174349
• Nikkaji Number: J44.117A
• Wikidata: Q83044419
• Mol file: 2040-07-5.mol

Synonyms:2',4',5'-Trimethylacetophenone;2040-07-5;1-(2,4,5-trimethylphenyl)ethanone;1-(2,4,5-Trimethylphenyl)ethan-1-one;2,4,5-TRIMETHYLACETOPHENONE;JV1NB36J5A;NSC-833;ETHANONE, 1-(2,4,5-TRIMETHYLPHENYL)-;Acetophenone, 2',4',5'-trimethyl-;1-(2,4,5-trimethyl-phenyl)-ethanone;NSC833;UNII-JV1NB36J5A;2',5'-Trimethylacetophenone;2,4,5-Trimethyl-acetophenone;SCHEMBL3203530;Acetophenone,4',5'-trimethyl-;Ethanone,4,5-trimethylphenyl)-;DTXSID30174349;NSC 833;EINECS 218-036-2;MFCD00017244;STK500502;1-(2,4,5-Trimethylphenyl)-ethanone;AKOS000120614;LS-02185;CS-0204263;FT-0633989;EN300-21049;F0001-0721;ETHYL7-METHYLPYRAZOLO[1,5-A]PYRIMIDINE-6-CARBOXYLATE

Chemical Property of 2',4',5'-Trimethylacetophenone

Chemical Property:

• Appearance/Colour: CLEAR YELLOW LIQUID
• Vapor Pressure: 0.027mmHg at 25°C
• Melting Point: 10-11 °C
• Refractive Index: n20/D 1.5390(lit.)
• Boiling Point: 228-229 °C(lit.)
• Flash Point: 82.2°C
• PSA: 17.07000
• Density: 1.304g/cm³
• LogP: 2.81440
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

1-(2,4,5-Trimethylphenyl)ethanone ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16-26-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aromatic Ketones
• Canonical SMILES: CC1=CC(=C(C=C1C)C(=O)C)C

Technology Process of 2',4',5'-Trimethylacetophenone

There total 9 articles about 2',4',5'-Trimethylacetophenone 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: 95.0%

2,4,5-trimethylphenylacetylene (351002-92-1) → 2,4,5-trimethylacetophenone (2040-07-5)

Guidance literature:

With silver(I) tetrakis(3,5-bis(trifluoromethyl)phenyl)borate; water; In ethyl acetate; at 80 ℃; for 12h; chemoselective reaction; Green chemistry;

DOI:10.1016/j.tetlet.2014.01.045

Reference yield:

1,2,4-Trimethylbenzene (95-63-6) + acetyl chloride (75-36-5) → 2,4,5-trimethylacetophenone (2040-07-5)

Guidance literature:

With carbon disulfide; aluminium trichloride;

Reference yield:

1,2,4-Trimethylbenzene (95-63-6) + acetic anhydride (108-24-7) → 2,4,5-trimethylacetophenone (2040-07-5)

Guidance literature:

With carbon disulfide; aluminium trichloride;

DOI:10.1021/ja01370a059 DOI:10.1021/ja01284a009

upstream raw materials:

1,2,4-Trimethylbenzene

acetic anhydride

acetyl chloride

(2,4-dimethylphenyl)magnesium bromide

Downstream raw materials:

1-(2,4,5-trimethyl-phenyl)-ethanone semicarbazone

1-(2,4,5-trimethyl-phenyl)-ethanol

2,4,5-trimethylbenzoic acid

(2,4,5-trimethyl-phenyl)-acetic acid