4'-TERT-BUTYLPROPIOPHENONE

The 1-Propanone,1-[4-(1,1-dimethylethyl)phenyl]-, with CAS registry number 71209-71-7, has the systematic name of 1-(4-tert-butylphenyl)propan-1-one. And its IUPAC name is the same one. The chemical formula of this chemical is C₁₃H₁₈O. What's more, its EINECS is 275-265-0.

Physical properties of 1-Propanone,1-[4-(1,1-dimethylethyl)phenyl]-: (1)ACD/LogP: 3.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.88; (4)ACD/LogD (pH 7.4): 3.88; (5)ACD/BCF (pH 5.5): 527.6; (6)ACD/BCF (pH 7.4): 527.6; (7)ACD/KOC (pH 5.5): 3091.93; (8)ACD/KOC (pH 7.4): 3091.93; (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: 1.492; (14)Molar Refractivity: 59.3 cm³; (15)Molar Volume: 204.1 cm³; (16)Polarizability: 23.5×10^-24cm³; (17)Surface Tension: 30.6 dyne/cm; (18)Density: 0.932 g/cm³; (19)Flash Point: 112.3 °C; (20)Enthalpy of Vaporization: 51.65 kJ/mol; (21)Boiling Point: 277.9 °C at 760 mmHg; (22)Vapour Pressure: 0.0044 mmHg at 25°C.

Preparation: this chemical can be prepared by tert-butyl-benzene and proπonyl chloride. This reaction will need reagents AlCl₃, CS₂.

Uses of 1-Propanone,1-[4-(1,1-dimethylethyl)phenyl]-: it can be used to produce 1-(4-tert-butyl-phenyl)-propan-1-ol. This reaction will need reagent HCO₂NH₄ and solvent methanol. The reaction time is 4.5 hour(s). The yield is about 91%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(cc1)C(C)(C)C)CC
(2)InChI: InChI=1/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
(3)InChIKey: AQNYEAINONORRY-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C13H18O/c1-5-12(14)10-6-8-11(9-7-10)13(2,3)4/h6-9H,5H2,1-4H3
(5)Std. InChIKey: AQNYEAINONORRY-UHFFFAOYSA-N