Water → 2-Carbobutoxyethyl-2-methyl-5-nitro-5-ethyl-1,3-dioxane

HRID 204277

Reaction equation

HRID 204277 reaction equation
[C:11]([CH2:12][CH2:13][C:14](=[O:15])[CH3:16])(=[O:17])[O:18][CH2:19][CH2:20][CH2:21][CH3:22].[CH3:35][c:36]1[cH:37][cH:38][cH:39][cH:40][cH:41]1.[N+:1](=[O:2])([O-:3])[C:4]([CH2:5][OH:6])([CH2:7][OH:8])[CH2:9][CH3:10].[OH2:34].[c:23]1([CH3:24])[cH:25][cH:26][c:27]([S:28]([OH:29])(=[O:30])=[O:31])[cH:32][cH:33]1>>[N+:1](=[O:2])([O-:3])[C:4]1([CH2:9][CH3:10])[CH2:5][O:6][C:14]([CH2:13][CH2:12][C:11](=[O:17])[O:18][CH2:19][CH2:20][CH2:21][CH3:22])([CH3:16])[O:8][CH2:7]1

Participants

6

Reactant 5

HCID 962WaterHCID 1140TolueneHCID 6101p-Toluenesulfonic acidHCID 116962-Ethyl-2-nitro-1,3-propanediolHCID 16331Butyl levulinate

Product 1

HCID 189960432-Carbobutoxyethyl-2-methyl-5-nitro-5-ethyl-1,3-dioxane

Sources & evidence

ORD record
ord-a9ddf50a1b8648a283901621dc7bd15b
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (6/10)

Linked notes

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