2, 3-Bis (hydroxylmethyl)-2, 3-dinitrobutane-1, 4-diol tetranitrate (SMX) was synthesized via. ketal reaction, oxidative coupling, ketal deprotection and nitration etc. four step reaction using 2-(hydroxymethyl)-2-nitro-1, 3-propanediol as starting material. The structure of SMX was characterized by elemental analyses, infrared spectroscopy and nuclear magnetic resonance spectroscopy. The crystal growth morphology and crystallization behavior of SMX were simulated by using Growth Morphology methods in Materials Studio Modeling softwar, the structure features of important crystal facets were analyzed, and the solvent effect on the crystal morphology was discussed. The recrystallization of SMX was carried out by using the mixed solution of ethyl acetate and petroleum ether. The compatibilities of SMX with hydroxy-terminated-polybutadiene (HTPB) propellant components, including HTPB, ammonium perchlorate (AP), aluminum powder, (Al powder) cyclotetramethylenetetramine (HMX), cyclotrimethylenetrinitramine (RDX), tolylene diisocyanate (TDI) were investigated by differential scanning calorimetry (DSC).Results show that the crystal morphology of the product was improved by the ethyl acetate/petroleum ether system. The theoretical predictions are in agreement with the experimental results. The mixed system of SMX with HMX, RDX and Al powder is compatible, with AP is slightly sensitive, and with HTPB and TDI is incompatible.