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| CAS No.: | 38861-78-8 |
|---|---|
| Name: | 4'-(2-Methylpropyl)acetophenone |
| Article Data: | 73 |
| Molecular Structure: | |
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| Formula: | C12H16O |
| Molecular Weight: | 176.258 |
| Synonyms: | Acetophenone,4'-isobutyl- (6CI);1-Acetyl-4-isobutylbenzene;1-[4-(2-Methylpropyl)phenyl]-1-ethanone;1-[4-(2-Methylpropyl)phenyl]ethanone;4-(2-Methylpropyl)acetophenone;4'-Isobutylacetophenone;NSC 173015;p-Acetylisobutylbenzene;p-Isobutylacetophenone;p-Isobutylphenyl methyl ketone;4-Isobutylacetophenone; |
| EINECS: | 254-159-8 |
| Density: | 0.941 g/cm3 |
| Melting Point: | 134-135oC 16mm |
| Boiling Point: | 268.8 °C at 760 mmHg |
| Flash Point: | 108.4 °C |
| Solubility: | Miscible with chloroform and methanol. Slightly miscible with water. |
| Appearance: | Clear colourless oil |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 10-40 |
| Safety: | 16-36-22 |
| Transport Information: | UN 1224 |
| PSA: | 17.07000 |
| LogP: | 3.08770 |
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Specification
The IUPAC name of Ethanone,1-[4-(2-methylpropyl)phenyl]- is 1-[4-(2-methylpropyl)phenyl]ethanone. With the CAS registry number 38861-78-8, it is also named as 4'-(2-Methylpropyl)acetophenone. The product's category is Aromatic Acetophenones & Derivatives (substituted). Besides, it is liquid, which should be stored in sealed, cool, dry place. In addition, its molecular formula is C12H16O and molecular weight is 176.26.
The other characteristics of this product can be summarized as: (1)EINECS: 254-159-8; (2)ACD/LogP: 3.54; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 3.54; (5)ACD/LogD (pH 7.4): 3.54; (6)ACD/BCF (pH 5.5): 286.21; (7)ACD/BCF (pH 7.4): 286.21; (8)ACD/KOC (pH 5.5): 1995.72; (9)ACD/KOC (pH 7.4): 1995.72; (10)H bond acceptors: 1; (11)H bond donors: 0; (12)Freely Rotating Bonds: 3; (13)Index of Refraction: 1.5; (14)Molar Refractivity: 55.05 cm3; (15)Molar Volume: 187.1 cm3; (16)Surface Tension: 32.2 dyne/cm; (17)Density: 0.941 g/cm3; (18)Flash Point: 108.4 °C; (19)Enthalpy of Vaporization: 50.68 kJ/mol; (20)Boiling Point: 268.8 °C at 760 mmHg; (21)Vapour Pressure: 0.00755 mmHg at 25 °C.
Preparation of Ethanone,1-[4-(2-methylpropyl)phenyl]-: this chemical can be prepared by the reaction of Isobutylbenzene with Acetyl chloride.
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Uses of Ethanone,1-[4-(2-methylpropyl)phenyl]-: this chemical is used for the synthesis of analgesic-antipyretic Ibuprofen. Additionally, it can react with Trimethyl-silanecarbonitrile to get 2-(4-Isobutylphenyl)-2-trimethylsiloxypropanenitrile. This reaction needs ZnI2 and Benzene at temperature of 0 °C for 2.5 hours. The yield is 98 %.
![Ethanone,1-[4-(2-methylpropyl)phenyl]- is used for the synthesis of analgesic-antipyretic Ibuprofen](/UserFilesUpload/Uses of Ethanone,1-[4-(2-methylpropyl)phenyl]-.png)
When you are using this chemical, please be cautious about it as the following: it is flammable. And it is limited evidence of a carcinogenic effect. Please keep away from sources of ignition. And you should not breathe dust. Moreover, Please wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(c1ccc(cc1)CC(C)C)C
(2)InChI:InChI=1/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
(3)InChIKey:KEAGRYYGYWZVPC-UHFFFAOYAH
(4)Std. InChI:InChI=1S/C12H16O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9H,8H2,1-3H3
(5)Std. InChIKey:KEAGRYYGYWZVPC-UHFFFAOYSA-N