Acetonitrile → 2-(4-Methylbenzoyl)-4,4-dimethyl-1,3-cyclohexanedione

HRID 102231Notes

Reaction equation

HRID 102231 reaction equation
[CH3:19][C:20]1([CH3:28])[C:21](=[O:27])[CH2:22][C:23](=[O:26])[CH2:24][CH2:25]1.[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]([O:8][c:7]2[cH:9][cH:10][c:11]([C:12]#[N:13])[cH:14][cH:15]2)=[O:16])[cH:17][cH:18]1.[CH3:29][CH2:30][N:31]([CH2:32][CH3:33])[CH2:34][CH3:35].[CH3:36][C:37]([CH3:38])([OH:39])[C:40]#[N:41].[CH3:42][C:43]#[N:44]>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:8])[CH:22]2[C:21](=[O:27])[C:20]([CH3:19])([CH3:28])[CH2:25][CH2:24][C:23]2=[O:26])[cH:17][cH:18]1

Participants

6

Reactant 5

HCID 6342AcetonitrileHCID 6406Acetone CyanohydrinHCID 8471TriethylamineHCID 1363601,3-Cyclohexanedione, 4,4-dimethyl-HCID 5325074-Cyanophenyl 4-methylbenzoate

Product 1

HCID 226483322-(4-Methylbenzoyl)-4,4-dimethyl-1,3-cyclohexanedione

Sources & evidence

ORD record
ord-3ba68d357db640c2a9cca6432eb144e7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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