2-Butanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H8O
Molecular Weight: 72.106
InChI= 1/C4H8O/c1-3-4(2)5/h3H2,1-2H3
IUPAC Name:  Butan-2-one
CAS Number: 78-93-3
PubChem: 6569
NMRShiftDB: 10009267
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Beginning Problem #25


 

1D Proton Resonances From Web Site:


$> cat proton.ll
2.5238	.33
2.5057	.66
2.4063	.66
2.4687	.33

2.1578	1.5
2.1569 	1.5

1.0770	0.75
1.0588	1.5
1.0402	0.75				
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
208.1199
35.9012
28.5027
6.95739			
			
 

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: 0.972968 (    6569)    2: 0.950786 (  140834)    3: 0.950786 ( 5463008)
    4: 0.942872 (   11208)    5: 0.940002 (   18632)    6: 0.938149 (  123540)
    7: 0.905090 (    7834)    8: 0.892880 (  143400)    9: 0.887386 (  143854)
   10: 0.865580 (    8300)
			

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: 0.954403 (    6569)    2: 0.889014 (    7288)    3: 0.877873 (  137897)
    4: 0.873198 (  569147)    5: 0.872443 (  582599)    6: 0.869425 (  529947)
    7: 0.869215 (   62539)    8: 0.867881 (  207916)    9: 0.861622 (  165054)
   10: 0.858049 (  272129)
			

Comments:

The top structure is the correct one.


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