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Chemical Structure| 128013-61-6 Chemical Structure| 128013-61-6

Structure of 128013-61-6

Chemical Structure| 128013-61-6

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Product Details of [ 128013-61-6 ]

CAS No. :128013-61-6
Formula : C9H17NO4
M.W : 203.24
SMILES Code : CCCC(C[N+]([O-])=O)CC(OCC)=O
MDL No. :MFCD27996024
InChI Key :CRUVGEHKMFFRSF-UHFFFAOYSA-N
Pubchem ID :14463324

Safety of [ 128013-61-6 ]

GHS Pictogram:
Signal Word:Danger
Hazard Statements:H301-H311-H331
Precautionary Statements:P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
Class:6.1
UN#:2810
Packing Group:

Application In Synthesis of [ 128013-61-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 128013-61-6 ]

[ 128013-61-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 75-52-5 ]
  • [ 27829-72-7 ]
  • [ 128013-61-6 ]
YieldReaction ConditionsOperation in experiment
99.4% With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 0 - 20℃; for 3h; 1.a. Synthesis of 3-nitromethyl-hexanoic acid ethyl ester (B)(A) (B)To a stirred solution of hex-2-enoic acid ethyl ester (A) (45Og, 3.164mol,leq) in nitromethane (858ml, 15.822 mol, 5 eq) cooled at O0C, is added dropwise, under nitrogen,481.8g (3.164 mol, leq.) of 1.8-diazabicyclo[5.4.0]undec-7-ene (DBU). The reaction mixture is allowed to react at room temperature for 3h and is quenched with a 6M aqueous hydrogen chloride solution to obtain pH = 4. The solution is extracted with diethyl ether (500ml + 2 x 300ml). The organic layers are dried with MgSpsi4, filtered and concentrated to obtain an oil residue (672.13g, HPLC purity = 78.9percent) which is purified by liquid EPO <DP n="24"/>chromatography eluting with dichloromethane. 639.4 Ig of 3-nitromethyl-hexanoic acid ethyl ester (B) are obtained (yield = 99.4percent).GC/MS : MH+ = 204
 

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