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

$> 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				
			

$> cat carbon.ll
208.1199
35.9012
28.5027
6.95739			
			

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 1.

 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.

 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.