Formation of 5-Methyl-2-Furanmethanol Which is a Caramel Flavor Compound in the Glutamic Acid-Glucose Maillard Reaction: A ReaxFF-DFT Study

: We identified 5-methyl-2-furanmethanol as a key caramel flavor compound in the glutamic acid-glucose Maillard reaction using gas chromatography-olfactometry-mass spectrometry (GC-O-MS) and elucidated its formation pathway using reaction molecular dynamics (ReaxFF MD) and density functional theory (DFT). The pathway was validated by pyrolysis-gas chromatography-mass spectrometry (Py-GC-MS). Results indicate that glutamic acid reacts with glucose to form 1-deoxyglucosone, which undergoes homolytic cleavage to generate the 3-formyl-1,2,3-trihydroxypropyl radical and the 1,2-dihydroxyethyl radical. These findings align with GC-O-MS trends, validating the proposed synthesis pathway of 5-methyl-2-furanmethanol.This study provides a reference for future research on caramel flavor compounds generated by the Maillard reaction.