2-Butanone_b
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: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1664.802?
carbon819251220000.00-2107.929?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

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: 0.973549 (    6569)    2: 0.957078 ( 5463008)    3: 0.957078 ( 5463039)
    4: 0.945750 (  123540)    5: 0.945638 (   11208)    6: 0.942167 (   18632)
    7: 0.907608 (    7834)    8: 0.902608 ( 5463318)    9: 0.885260 (11564466)
   10: 0.870460 (  143854)
			

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: 0.951530 (    6569)    2: 0.893687 (    7288)    3: 0.885577 (  582599)
    4: 0.878032 (   13156)    5: 0.876526 (  569147)    6: 0.873994 (   62539)
    7: 0.873971 (  137897)    8: 0.871089 (10899304)    9: 0.870614 (  165054)
   10: 0.870237 (  207916)
			

Comments:

The top FindIt structure is the correct one.


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