2,2-Dimethylpropiophenone

Base Information

• Chemical Name: 2,2-Dimethylpropiophenone
• CAS No.: 938-16-9
• Molecular Formula: C11H14 O
• Molecular Weight: 162.232
• Hs Code.: 2914399090
• European Community (EC) Number: 213-338-0
• UNII: 96BA178UNX
• DSSTox Substance ID: DTXSID1048209
• Nikkaji Number: J121.149H
• Wikidata: Q27271899
• ChEMBL ID: CHEMBL479495
• Mol file: 938-16-9.mol

Synonyms:2,2-Dimethylpropiophenone;938-16-9;Pivalophenone;2,2-dimethyl-1-phenylpropan-1-one;2,2,2-Trimethylacetophenone;1-Propanone, 2,2-dimethyl-1-phenyl-;Phenyl tert-butyl ketone;tert-Butyl Phenyl ketone;UNII-96BA178UNX;AI3-11505;96BA178UNX;2,2-Dimethylpropiophenone 98%;DTXSID1048209;EINECS 213-338-0;MFCD00008844;.alpha.,.alpha.-Dimethylpropiophenone;2,2-dimethyl-1-phenyl-propan-1-one;t-BuBz;t-butyl phenyl ketone;SCHEMBL226691;CHEMBL479495;DTXCID3028184;2,2-Dimethylpropiophenone, 98%;Tox21_303564;2,2-Dimethyl-1-phenyl-1-propanone;1-Propanone,2,2-dimethyl-1-phenyl-;AKOS009157738;5-METHYL-5-NITRO-HEXAN-2-OL;NCGC00257286-01;AI311505;AS-61168;CAS-938-16-9;AI3 11505;CS-0089440;FT-0622081;EN300-49138;D97414;A844714;Q27271899

Chemical Property of 2,2-Dimethylpropiophenone

Chemical Property:

• Vapor Pressure: 0.116mmHg at 25°C
• Refractive Index: n20/D 1.508(lit.)
• Boiling Point: 220°Cat760mmHg
• Flash Point: 86°C
• PSA: 17.07000
• Density: 0.951g/cm³
• LogP: 2.91540
• Water Solubility.: Not miscible with water.
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 158

Purity/Quality:

97% ^*data from raw suppliers

2,2-Dimethylpropiophenone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)C(=O)C1=CC=CC=C1
• General Description: 2,2-Dimethylpropiophenone (also known as tert-butyl phenyl ketone) is an aromatic carbonyl compound that undergoes photochemical reactions involving radical formation, where competitive pathways of hydrogen abstraction and α-cleavage from excited triplet states play a significant role. Studies using CIDEP spectroscopy indicate that its photolytic behavior involves contributions from both the radical pair mechanism (RPM) and triplet mechanism (TM) in generating electron spin polarization.

Technology Process of 2,2-Dimethylpropiophenone

There total 188 articles about 2,2-Dimethylpropiophenone 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%

(3,3-dimethylbut-1-en-2-yl)benzene (5676-29-9) → 2,2,2-trifluoroethanol (75-89-8) + 2,2,2-Trifluoroacetaldehyde (75-90-1) + 2,2-dimethylpropiophenone (938-16-9)

Guidance literature:

With Togni's reagent; C₁₄H₁₆Br₂NO₅V; In acetone; for 192h;

Reference yield: 92.0%

Togni's reagent (887144-97-0) + (3,3-dimethylbut-1-en-2-yl)benzene (5676-29-9) → 2,2,2-trifluoroethanol (75-89-8) + 2,2,2-Trifluoroacetaldehyde (75-90-1) + 2,2-dimethylpropiophenone (938-16-9)

Guidance literature:

With oxygen; C₁₄H₁₆Br₂NO₅V; In acetone; for 192h;

Reference yield: 81.0%

acetophenone (98-86-2) + methyl iodide (74-88-4) → 2,2-dimethylpropiophenone (938-16-9) + phenyl isopropyl ketone (611-70-1)

Guidance literature:

With potassium hydroxide; N-benzyl-N,N,N-triethylammonium chloride; In toluene; for 24h; Yields of byproduct given; Ambient temperature;

upstream raw materials:

phthalic anhydride

ethyl 3-hydroxy-4,4-dimethyl-3-phenylpentanoate

tert-butyl isocyanide

2,2-dimethylpropionamide

Downstream raw materials:

Trimethylacetic acid

1-tert-butyl-1,3-diphenyl-2-propyn-1-ol

3-phenyl-2,2-dimethylpentan-3-ol

3,3-dimethyl-2-phenyl-butan-2-ol

Refernces

CIDEP Studies on Radicals Produced from Photochemical Reactions of Some Aromatic Carbonyl Compounds

10.1246/cl.1990.1491

The research focuses on studying the radicals produced from the photochemical reactions of several aromatic carbonyl compounds using chemically induced dynamic electron spin polarization (cIDEP) spectra. The purpose of the study was to clarify the main factors contributing to electron polarization in these fundamental reactions, particularly examining the participation of the radical pair mechanism (RPM) and triplet mechanism (TM) in the spectra. The researchers investigated the photolytic behaviors of acetophenone (AP), propiophenone (PP), isopropyl phenyl ketone (PPK), and t-butyl phenyl ketone (BPK) to understand the competitive reaction pathways of hydrogen abstraction and α-cleavage from the excited triplet states.