Formation of 5-methyl-2-furanmethanol which is a caramel flavor compound in the glutamic acid-glucose Maillard reaction: A ReaxFF-DFT study

  • Curr Res Food Sci. 2026 May 26:12:101454. doi: 10.1016/j.crfs.2026.101454.
Xin Pan  1  2 ,  Chao-Kun Wei  1  2  3 ,  Wen-Li Wang  3 ,  Ya-Nan Weng  1 ,  An-Ran Zheng  2 ,  Lian-Qiang Sun  2 ,  Chun-Mei Yang  4 ,  Yuan Liu  1  3
Affiliations
  • 1. School of Food Science and Engineering, Ningxia University, Yinchuan, 750021, People's Republic of China.
  • 2. School of Biological Science and Engineering, North Minzu University, Yinchuan, 750021, People's Republic of China.
  • 3. School of Agriculture & Biology, Shanghai Jiao Tong University, Shanghai, 200240, People's Republic of China.
  • 4. Ningxia Ningyang Food Co., Ltd., Wuzhong, 751100, People's Republic of China.
PMID: 42253342 DOI: 10.1016/j.crfs.2026.101454
Abstract

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.

Keywords
5-Methyl-2-furanmethanol; Caramel flavor; DFT; Maillard reaction; ReaxFF MD.
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