Toluene → 5-Propyl-2-(4-(4-trifluoromethylphenyl)butyl)-1,3-dioxane

반응식

[CH2:1]([CH2:2][CH3:3])[CH:4]([CH2:5][OH:6])[CH2:7][OH:8].[CH3:25][c:26]1[cH:27][cH:28][cH:29][cH:30][cH:31]1.[F:9][C:10]([c:11]1[cH:12][cH:13][c:14]([CH2:17][CH2:18][CH2:19][CH2:20][CH:21]=[O:22])[cH:15][cH:16]1)([F:23])[F:24]>>[CH2:1]([CH2:2][CH3:3])[CH:4]1[CH2:5][O:6][CH:21]([CH2:20][CH2:19][CH2:18][CH2:17][c:14]2[cH:13][cH:12][c:11]([C:10]([F:9])([F:23])[F:24])[cH:16][cH:15]2)[O:8][CH2:7]1

참가 물질

반응물 3

HCID 1140Toluene

HCID 70211562-Propyl-1,3-propanediol

HCID 137181405-(4-Trifluoromethylphenyl)pentanal

생성물 1

HCID 219932875-Propyl-2-(4-(4-trifluoromethylphenyl)butyl)-1,3-dioxane

출처 및 근거

ORD 기록: ord-551fadf3dd1c4f5d97493859e598ea1a
출처 데이터셋: Training data from https://doi.org/10.1039/C8SC04228D (8/10)
DOI: 10.1039/C8SC04228D

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