2-Trimethylsilylethanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C5H14OSi
Molecular Weight: 118.250
InChI= 1/C5H14OSi/c1-7(2,3)5-4-6/h6H,4-5H2,1-3H3
IUPAC Name:  2-Trimethylsilylethanol
CAS Number: 2916-68-9
PubChem: 18013
NMRShiftDB: 20026878
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #12


 

1D Proton Resonances From Web Site:


$> cat proton.ll
3.5797  .43
3.5707  .43
3.5628  .43
3.5591  .43
3.5535  .43
3.5453  .43
3.5368  .43

0.8524  .14
0.8437  .14
0.8356  .14
0.8313  .14
0.8263  .14
0.8182  .14
0.8095  .14

-0.101  .01
-0.108  9
-0.117  .01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
59.1091
21.5819
-1.6791
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 5 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 5 structures are consistent with the molecular formula.)

FindIt Structures

 Best 5 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.957953 (   18013)    2: 0.952695 (  262825)    3: 0.941959 (  560615)
    4: 0.929099 (   15772)    5: 0.919246 (  139809)
			

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: 0.939772 (   18013)    2: 0.911334 (  522843)    3: 0.899561 ( 6329276)
    4: 0.895561 (   15772)    5: 0.890025 (   61772)    6: 0.889683 (   83682)
    7: 0.888543 (   62322)    8: 0.884223 (  140321)    9: 0.881380 (   87398)
   10: 0.879036 (   87635)
			

Comments:

The top structure is the correct one.


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