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Water → Ethyl 5-methyl-3-(nitromethyl)hexanoate

HRID 1034563
Notes
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Reaction equation

HRID 1034563 reaction equation
[CH2:1]([O:3][C:4](=[O:20])[CH:5]([CH:11]([CH2:16][N+:17]([O-:19])=[O:18])[CH2:12][CH:13]([CH3:15])[CH3:14])C(OCC)=O)[CH3:2].O.[Na+].[Cl-].C(OC)(C)(C)C>CS(C)=O>[CH2:1]([O:3][C:4](=[O:20])[CH2:5][CH:11]([CH2:16][N+:17]([O-:19])=[O:18])[CH2:12][CH:13]([CH3:15])[CH3:14])[CH3:2]
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 4

HCID 962Water2×HCID 5234Sodium ChlorideHCID 15413tert-Butyl methyl etherHCID 25206188HCID 25206188, compound

Product 1

HCID 14463328Ethyl 5-methyl-3-(nitromethyl)hexanoateYield 94.8%

Reagents, catalysts & solvents 1

HCID 679
Dimethyl Sulfoxide
Solvent

Conditions

Temperature
150 °C

Procedure

10.0 g (34 mmol) of 2-(3-methyl-1-nitromethyl-butyl)-malonic acid diethyl ester (XII, R1=ethyl) were dissolved in 140 mL of DMSO. Water (10.4 mL) and solid NaCl (14.6 g) were added and the mixture was heated for 6 hours at 150° C. After complete conversion, the reaction mixture was cooled to 25° C. and 150 mL of methyl tert-butyl ether were added. 100 mL of water were added slowly. The heterogeneous mixture was stirred for 5 minutes prior to layer separation. The aqueous layer was washed once with 75 mL of methyl tert-butyl ether. The organic layers were combined and washed once with 50 mL of water. The combined organic layers were dried and the volatiles were removed under reduced pressure to give 7.0 g of 5-methyl-3-nitromethyl-hexanoic acid ethyl ester (VIII, R1=ethyl; 93% yield).

Workup

  1. temperatureAfter complete conversion, the reaction mixture was cooled to 25° C.
  2. customto layer separation
  3. washThe aqueous layer was washed once with 75 mL of methyl tert-butyl ether
  4. washwashed once with 50 mL of water
  5. customThe combined organic layers were dried
  6. customthe volatiles were removed under reduced pressure

Sources & evidence

ORD record
ord-b78177830a1643d3a4238b1c5d1e58e2
Source dataset
uspto-grants-2013_10
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US08546112B2

Reaction notes

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On this pageParticipantsConditionsProcedureWorkupSources & evidenceReaction notes