Bulk size 4-methyl benzophenone (4MB) single crystals have been grown by Czochralski method in a period of 8 h. The unit cell parameters of the grown crystals were confirmed by single crystal X-ray diffraction analysis. The lower UV cut-off wavelength of 4MB crystal was studied by UV–Vis NIR spectrum analysis and the cut-off wavelength was found to be 379 nm. The FTIR spectrum confirms the presence of different functional groups present in the crystal. The luminescence properties of 4MB single crystal were described by Photoluminescence spectra. Thermal stability, material decomposition and melting point of the grown crystals were determined by Thermogravimetric/differential thermal analysis measurements. The mechanical stability of the 4MB single crystal was examined using Vickers microhardness test and it was found that the crystal belongs to soft material category. Laser damage threshold measurement was carried out by using Nd:YAG laser. The nonlinear refractive index, nonlinear absorption coefficient and third order nonlinear susceptibility were measured from Z-Scan measurements. The density functional theory calculations for isolated 4MB molecule were performed with B3LYP/6-311 + + G(d,p) level. The electronic properties and polarizabilities of title molecule were calculated. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.