Sodium ion → 5-(1,1-Dimethylethyl)salicylic acid

HRID 1542356Notes

Reaction equation

HRID 1542356 reaction equation
[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([OH:13])[c:9]([CH:10]=[O:11])[cH:12]1.[C:41]([OH:42])([CH3:43])([CH3:44])[CH3:45].[CH3:14][C:15](=[CH:16][CH3:17])[CH3:18].[CH3:35][CH2:36][O:37][C:38](=[O:39])[CH3:40].[Cl+:25]([O-:26])[O-:27].[Na+:19].[Na+:28].[O:29]1[CH2:30][CH2:31][CH2:32][CH2:33]1.[OH2:34].[OH:20][P:21](=[O:22])([O-:23])[OH:24]>>[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([OH:13])[c:9]([C:10](=[O:11])[OH:20])[cH:12]1

Participants

10

Reactant 9

HCID 923Sodium ion2×HCID 962WaterHCID 1003DihydrogenphosphateHCID 6386tert-ButanolHCID 8028TetrahydrofuranHCID 8857Ethyl AcetateHCID 105532-Methyl-2-buteneHCID 197148ChloriteHCID 14750905-tert-Butylsalicylaldehyde

Product 1

HCID 852815-(1,1-Dimethylethyl)salicylic acid

Sources & evidence

ORD record
ord-3c6c83601a824638b4ebe604596a05f9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (1/10)

Reaction notes

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