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

 Molecular Formula: C4H6O
Molecular Weight: 70.090
InChI= 1/C4H6O/c1-3-4(2)5/h3H,1H2,2H3
IUPAC Name:  3-Buten-2-one
CAS Number: 78-94-4
PubChem: 6570
NMRShiftDB: 10015840
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (1) Problem #7


 

1D Proton Resonances From Web Site:


$> cat proton.ll
6.2707  .25
6.2448  .25
6.2264  .25
6.2004  .25

6.1379  .5
6.0938  .5

5.8448  .5
5.8189  .5

2.2006  3
2.1401  .01
2.0547  .01
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
198.7953
137.2223
128.8513
26.1154
			
 

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: 0.990756 (    6570)    2: 0.923404 (   12991)    3: 0.918139 (   16239)
    4: 0.909259 (    6562)    5: 0.906509 (   20138)    6: 0.906509 (  643950)
    7: 0.906509 ( 9913909)    8: 0.904859 (  139403)    9: 0.900612 (   13586)
   10: 0.869160 (   69393)
			

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: 0.963955 (    6570)    2: 0.885023 ( 6329784)    3: 0.858210 (  565593)
    4: 0.856556 (   13888)    5: 0.847953 ( 2754719)    6: 0.843241 ( 3036403)
    7: 0.832381 (  565600)    8: 0.824533 ( 5911090)    9: 0.821621 (   12693)
   10: 0.819337 ( 2782589)
			

Comments:

The top structure is the correct one.


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