Acetic Acid → 2-(4'-Methylphenyl)-5,5-dimethyl-1,3-cyclohexanedione

HRID 282001Notes

Reaction equation

HRID 282001 reaction equation
[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([C:9]([CH2:10][C:11]([CH2:12][C:13]([O:15][CH2:17][CH3:21])=[O:22])([CH3:18])[CH3:19])=[O:20])[C:14]#[N:16])[cH:6][cH:7]1.[CH3:36][C:37](=[O:38])[OH:39].[CH:29]([O:30][CH:31]([CH3:32])[CH3:33])([CH3:34])[CH3:35].[OH2:23].[S:24](=[O:25])(=[O:26])([OH:27])[OH:28]>>[CH3:1][c:2]1[cH:3][cH:4][c:5]([CH:8]2[C:9](=[O:20])[CH2:10][C:11]([CH3:18])([CH3:19])[CH2:12][C:13]2=[O:15])[cH:6][cH:7]1

Participants

6

Reactant 5

HCID 176Acetic AcidHCID 962WaterHCID 1118Sulfuric AcidHCID 7914Diisopropyl EtherHCID 13531594Ethyl 6-(4'methylphenyl)-6-cyano-5-keto-3,3-dimethylhexanoate

Product 1

HCID 132597702-(4'-Methylphenyl)-5,5-dimethyl-1,3-cyclohexanedione

Sources & evidence

ORD record
ord-78a31d53cfd744f383160876f54f970f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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