2-Methylpentan-3-one
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H12O
Molecular Weight: 100.159
InChI= 1/C6H12O/c1-4-6(7)5(2)3/h5H,4H2,1-3H3
IUPAC Name:  2-Methylpentan-3-one
CAS Number: 565-69-5
PubChem: 11265
NMRShiftDB: 10027286
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #11


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.2614  0.01
2.6167  0.0625
2.5994  0.25
2.5821  0.375
2.5647  0.25
2.5474  0.0625
2.4706  0.25
2.4524  0.75
2.4342  0.75
2.4159  0.25
2.1402  0.01
1.0720  3
1.0546  3
1.0326  0.75
1.0144  1.5
0.9961  0.75			
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
215.374
40.4820
33.3229
18.2667
7.7865			
			
 

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: 0.996273 (   11265)    2: 0.990018 (   92174)    3: 0.987277 (  522448)
    4: 0.984356 (  527855)    5: 0.974466 (   11262)    6: 0.973245 (   14499)
    7: 0.972875 (11804685)    8: 0.972335 (  518234)    9: 0.969537 (    6416)
   10: 0.968138 (    7909)
			

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: 0.995815 (   11265)    2: 0.913712 (10997475)    3: 0.893641 (11275264)
    4: 0.880558 (   87597)    5: 0.878227 (  535012)    6: 0.877243 (   89181)
    7: 0.876010 (  536293)    8: 0.869294 ( 6428922)    9: 0.867559 (  136513)
   10: 0.863630 (  537715)
			

Comments:

The top FindIt structure is the correct one.


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