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The data presented here are related to the research article entitled “Synthesis and characterization of alkylated caseinate, and its structure-curcumin loading property relationship in water” (Zhang et al., 2018) [1]. This data article reports the detailed spectra information for 1H NMR, 13C NMR and UPLC-Q-TOF MS of the N-succinimidyl fatty acid esters with various alkyl chain lengths (Cn-NHSs, n = 8, 12, 14 and 16). 1H NMR, 13C NMR and UPLC-Q-TOF MS spectra for C16-NHS are shown as an example. Then the stacked 1H NMR spectra of the obtained alkylated caseinates (Cn-caseinates, n = 8, 12, 14 and 16) are provided. The surface hydrophobicity index (S0) of Cn-caseinates with different substitution degrees (SD) of alkyl groups is shown. Additionally, Visual appearances for the formed aqueous dispersions of curcumin-loaded native caseinate (NaCas) and Cn-caseinates self-assemblies are shown. X-ray diffraction patterns of curcumin, C16-caseinate, its physical mixture and curcumin-loaded C16-caseinate self-assemblies are examined. The re-dispersibility and short-term storage stability of the curcumin-loaded NaCas and C16-caseinate self-assemblies are also studied. Keywords: Caseinate, Alkylated caseinate, Self-assembly, Curcumin-loading property