Hydrochloric Acid → 3-(1-Methylcyclopropyl)-3-oxopropanenitrile

HRID 1125817Notes

Reaction equation

HRID 1125817 reaction equation
[C:30]([O:31][CH3:32])([CH3:33])([CH3:34])[CH3:35].[CH2:12]([O:13][C:15](=[O:16])[C:17]1([CH3:20])[CH2:18][CH2:19]1)[CH3:14].[CH2:7]1[O:8][CH2:9][CH2:10][CH2:11]1.[CH3:1][C:2]([CH3:3])([O-:4])[CH3:5].[CH3:21][C:22]#[N:23].[CH3:24][CH2:25][CH2:26][CH2:27][O-:28].[CH3:44][OH:45].[ClH:36].[K+:6].[Na+:37].[Na+:38].[O-:39][S:40](=[O:41])(=[O:42])[O-:43].[OH2:29]>>[C:15](=[O:16])([C:17]1([CH3:20])[CH2:18][CH2:19]1)[CH2:21][C:22]#[N:23]

Participants

13

Reactant 12

HCID 313Hydrochloric AcidHCID 813Potassium CationHCID 887MethanolHCID 923Sodium ion2×HCID 962WaterHCID 1117Sulfate IonHCID 6342AcetonitrileHCID 8028TetrahydrofuranHCID 15413tert-Butyl methyl etherHCID 544234Ethyl 1-methylcyclopropanecarboxylateHCID 45749132-Methylpropan-2-olateHCID 12476378Butan-1-olate

Product 1

HCID 133930463-(1-Methylcyclopropyl)-3-oxopropanenitrile

Sources & evidence

ORD record
ord-a4652ee3ff6a4990a67c343813fd57ce
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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