Water → 4-(3,3-Dimethyl-1-methylene-butyl)-benzonitrile

HRID 694291Notes

Reaction equation

HRID 694291 reaction equation
[CH3:29][c:30]1[cH:31][cH:32][cH:33][cH:34][cH:35]1.[CH3:36][CH2:37][O:38][C:39]([CH3:40])=[O:41].[OH2:1].[OH:13][C:14]([CH2:15][C:16]([CH3:17])([CH3:18])[CH3:19])([CH3:20])[c:21]1[cH:22][cH:23][c:24]([C:25]#[N:26])[cH:27][cH:28]1.[c:2]1([CH3:3])[cH:4][cH:5][c:6]([S:7]([OH:8])(=[O:9])=[O:10])[cH:11][cH:12]1>>[C:14]([CH2:15][C:16]([CH3:17])([CH3:18])[CH3:19])(=[CH2:20])[c:21]1[cH:22][cH:23][c:24]([C:25]#[N:26])[cH:27][cH:28]1

Participants

6

Reactant 5

HCID 962WaterHCID 1140TolueneHCID 6101p-Toluenesulfonic acidHCID 8857Ethyl AcetateHCID 576565864-(1-Hydroxy-1,3,3-trimethyl-butyl)-benzonitrile

Product 1

HCID 576562334-(3,3-Dimethyl-1-methylene-butyl)-benzonitrile

Sources & evidence

ORD record
ord-6d2f75e721fc44f39e101c128dd4f3bd
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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