Ethyl Acetate
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H8O2
Molecular Weight: 88.105
InChI= 1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
IUPAC Name:  Ethyl acetate
CAS Number: 141-78-6
PubChem: 8857
NMRShiftDB: 10008694
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #1


 

1D Proton Resonances From Web Site:


$> cat proton.ll
4.0665  0.25
4.0487  0.75
4.0308  0.75
4.0129  0.25
1.9606  3
1.1963  0.75
1.1785  1.5
1.1606  0.75
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
170.939
60.2345
20.8632
14.0665
			
 

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: 0.991509 (    8857)    2: 0.985241 (     179)    3: 0.977840 (  637575)
    4: 0.972014 ( 5250139)    5: 0.964577 (   11124)    6: 0.948713 (    6590)
    7: 0.945408 (   88703)    8: 0.941522 ( 6096978)    9: 0.931162 (   22172)
   10: 0.929894 (    7897)
			

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: 0.979543 (    8857)    2: 0.947705 ( 6410762)    3: 0.928631 (  280960)
    4: 0.925952 (  178246)    5: 0.922678 (   99894)    6: 0.922678 ( 5363167)
    7: 0.914833 (  193538)    8: 0.906707 (  449630)    9: 0.905992 ( 3832173)
   10: 0.904811 (  185292)
			

Comments:

The top FindIt structure is the correct one.


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