Ethyl Sorbate
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H12O2
Molecular Weight: 140.180
InChI= 1/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3,5-7H,4H2,1-2H3
IUPAC Name:  Ethyl hexa-2,4-dienoate
CAS Number: 2396-84-1
PubChem: 16970
NMRShiftDB: 20073045
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Advanced Problem #6


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.0584  0.2
7.0554  0.2
7.0325  0.2
7.0203  0.2
6.9939  0.2

6.0066  0.2
5.9822  0.2
5.9686  0.2
5.9444  0.2
5.9409  0.2
5.9271  0.2
5.9114  0.2
5.8950  0.2
5.8896  0.2
5.8737  0.2

5.5695  0.5
5.5311  0.5

3.9924  0.2
3.9889  0.2
3.9864  0.2
3.9829  0.2
3.9747  0.2
3.9711  0.2
3.9568  0.2
3.9533  0.2
3.9389  0.2
3.9355  0.2

1.6286  1.5
1.6135  1.5

1.0801  .23
1.0766  .23
1.0742  .23
1.0706  .23
1.0624  .23
1.0588  .23
1.0561  .23
1.0527  .23
1.0445  .23
1.0409  .23
1.0382  .23
1.0127  .23
1.0028  .23
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
166.483
144.253
138.445
129.406
118.665
59.4738
17.9926
13.7465
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.991488 (   16970)    2: 0.980270 ( 6372304)    3: 0.977747 ( 5357399)
    4: 0.975447 (  443224)    5: 0.975361 (   61409)    6: 0.970328 (  220834)
    7: 0.968223 (   15196)    8: 0.966522 ( 5370266)    9: 0.962125 ( 5363489)
   10: 0.962125 ( 5363490)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 1.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.957689 (   16970)    2: 0.910052 ( 6372304)    3: 0.909501 (   61409)
    4: 0.907710 ( 5357399)    5: 0.904251 (  431118)    6: 0.902846 (  555220)
    7: 0.902763 ( 5363489)    8: 0.902763 ( 5363490)    9: 0.900741 ( 2761315)
   10: 0.900741 ( 5706651)
			

Comments:

The top FindIt structure is the correct one.


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