4'-(2-Methylpropyl)acetophenone
Synonym(s):1-(4-Isobutylphenyl)ethanone;1-Acetyl-4-isobutylbenzene
- CAS NO.：38861-78-8
- Empirical Formula: C12H16O
- Molecular Weight: 176.25
- MDL number: MFCD00027393
- EINECS: 254-159-8
- SAFETY DATA SHEET (SDS)
- Update Date: 2024-11-19 20:33:22
What is 4'-(2-Methylpropyl)acetophenone?
Chemical properties
Clear Colourless Oil
The Uses of 4'-(2-Methylpropyl)acetophenone
A degradation product of Ibuprofen in tablets, which is a known toxin. Ibuprofen (I140000) impuritiy.
The Uses of 4'-(2-Methylpropyl)acetophenone
4'-isobutylacetophenone is an important starting material employed in the production of pharmaceuticals such as ibuprofen. It is also utilized in proteomics research. It is used as an intermediate in organic synthesis.
Preparation
Synthesis of 4-isobutylacetophenone: toluene and propylene are reacted with the participation of metal potassium, sodium carbonate and graphite, Alkylation on methyl to generate isobutylbenzene, Then with acetyl chloride in the participation of anhydrous aluminum trichloride to obtain the product.
General Description
4'-(2-Methylpropyl)acetophenone, also known as Ibuprofen EP Impurity E, is an impurity of ibuprofen. Ibuprofen is a nonsteroidal anti-inflammatory drug (NSAID). It works by blocking your body's production of certain natural substances that cause inflammation.
Properties of 4'-(2-Methylpropyl)acetophenone
| Boiling point: | 134-135°C 16mm |
| Density | 0,952 g/cm3 |
| vapor pressure | 0.75Pa at 20℃ |
| refractive index | 1.5180 |
| Flash point: | 54°C |
| storage temp. | Keep in dark place,Inert atmosphere,Room temperature |
| solubility | soluble in Dichloromethane; Diethyl Ether; Ethyl Acetate; THF |
| form | neat |
| color | Colorless to Yellow |
| Water Solubility | Miscible with chloroform and methanol. Slightly miscible with water. |
| BRN | 1935275 |
| InChI | InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3 |
| CAS DataBase Reference | 38861-78-8(CAS DataBase Reference) |
| NIST Chemistry Reference | 4'-(2-Methylpropyl)acetophenone(38861-78-8) |
| EPA Substance Registry System | Ethanone, 1-[4-(2-methylpropyl)phenyl]- (38861-78-8) |
Safety information for 4'-(2-Methylpropyl)acetophenone
| Signal word | Warning |
| Pictogram(s) |
 Exclamation Mark Irritant GHS07  Environment GHS09 |
| GHS Hazard Statements |
H315:Skin corrosion/irritation H317:Sensitisation, Skin H411:Hazardous to the aquatic environment, long-term hazard |
| Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P272:Contaminated work clothing should not be allowed out of the workplace. P273:Avoid release to the environment. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. |
Computed Descriptors for 4'-(2-Methylpropyl)acetophenone
| InChIKey | KEAGRYYGYWZVPC-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(CC(C)C)C=C1)C |
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![2-[4-(2-Methylpropyl)phenyl] ethanol](https://img.chemicalbook.in/CAS/20130318/GIF/CB12605071.gif)
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