4-METHYLBUTYROPHENONE

The 1-Butanone,1-(4-methylphenyl)-, with the CAS registry number 4160-52-5, is also known as p-Methylbutyrophenone. Its EINECS registry number is 223-996-0. This chemical's molecular formula is C₁₁H₁₄O and molecular weight is 162.23. What's more, both its IUPAC name and systematic name are the same which is called 1-(4-Methylphenyl)butan-1-one.

Physical properties about 1-Butanone,1-(4-methylphenyl)- are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.19; (4)ACD/LogD (pH 7.4): 3.19; (5)ACD/BCF (pH 5.5): 155.83; (6)ACD/BCF (pH 7.4): 155.83; (7)ACD/KOC (pH 5.5): 1291.57; (8)ACD/KOC (pH 7.4): 1291.57; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.503; (14)Molar Refractivity: 50.37 cm³; (15)Molar Volume: 170.2 cm³; (16)Surface Tension: 33.5 dyne/cm; (17)Density: 0.952 g/cm³; (18)Flash Point: 110.1 °C; (19)Enthalpy of Vaporization: 48.58 kJ/mol; (20)Boiling Point: 248.6 °C at 760 mmHg; (21)Vapour Pressure: 0.024 mmHg at 25 °C.

Preparation of 1-Butanone,1-(4-methylphenyl)-: this chemical can be prepared by 1-Iodo-4-methyl-benzene with Carbon monoxide. This reaction needs reagent Zn-Cu Couple, catalyzer Tetrakis(triphenylphosphine)palladium and solvent Tetrahydrofuran at temperature of 50 °C. The reaction time is 24 hours. The yield is 91 %.

Uses of 1-Butanone,1-(4-methylphenyl)-: it is used to produce other chemicals. For example, it is used to produce 1-(1-Chloro-but-1-enyl)-4-methyl-benzene. The reaction occurs with reagents Acetyl chloride, Silica gel-supported zinc chloride at temperature of 30 °C for 1 hour. The yield is 85 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(c1ccc(cc1)C)CCC
(2) InChI: InChI=1/C11H14O/c1-3-4-11(12)10-7-5-9(2)6-8-10/h5-8H,3-4H2,1-2H3
(3) InChIKey: CIYAESDXUTVTAL-UHFFFAOYAB