Acetate → Pentamethylbenzoic acid

HRID 2131932Notes

Reaction equation

HRID 2131932 reaction equation
[C:25]([O-:26])(=[O:27])[CH3:28].[C:30]([O-:31])(=[O:32])[CH3:33].[CH3:1][c:2]1[c:3]([CH3:13])[c:4]([CH3:12])[c:5]([CH3:11])[c:6]([CH3:10])[c:7]1[CH:8]=[O:9].[CH3:21][C:22](=[O:23])[OH:24].[Co+2:29].[O:14]=[C:15]1[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]1>>[CH3:1][c:2]1[c:3]([CH3:13])[c:4]([CH3:12])[c:5]([CH3:11])[c:6]([CH3:10])[c:7]1[C:8](=[O:9])[OH:14]

Participants

6

Reactant 5

HCID 175Acetate2×HCID 176Acetic AcidHCID 7967CyclohexanoneHCID 104729Cobalt(2+)HCID 263712Pentamethylbenzaldehyde

Product 1

HCID 75236Pentamethylbenzoic acid

Sources & evidence

ORD record
ord-fac8c2797afe4592bdad064238934ec8
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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