Vanillin
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O3
Molecular Weight: 152.147
InChI= 1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
IUPAC Name:  4-Hydroxy-3-methoxybenzaldehyde
CAS Number: 121-33-5
PubChem: 1183
NMRShiftDB: 10008648
Spectrometer: 500 MHz
Solvent: CDCl3
Provided by:  E. Pretsch et al., Computer-Aided Structure Elucidation, WILEY-VCH 2002.


 

1D Proton Resonances From Book:


$> cat proton.ll
9.81    1.01
7.42    2.03
7.03    1.00
6.48    1.00
3.94    3.06
			
 

1D Carbon Resonances From Book:


$> cat carbon.ll
191.09
151.91
147.17
129.20
127.18
114.44
108.98
 55.65
			
 

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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.991116 (   12127)    2: 0.990272 (    1183)    3: 0.989694 (    4133)
    4: 0.989361 (  439776)    5: 0.988326 (  358341)    6: 0.987618 ( 2755139)
    7: 0.986258 (   69692)    8: 0.985658 (  519541)    9: 0.985633 (   88068)
   10: 0.985312 (   11370)
			

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

The correct structure is at position 3.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.969607 (   12127)    2: 0.959342 ( 3866840)    3: 0.955195 (    1183)
    4: 0.954319 (  192162)    5: 0.933391 ( 3161249)    6: 0.932901 (   90429)
    7: 0.931447 (  358341)    8: 0.922981 ( 5287488)    9: 0.918130 (  447517)
   10: 0.916394 (  586368)
			

Comments:

Vanillin is obtained from the vanilla bean or prepared synthetically. It is used as a flavoring agent.

FindIt identifies it within the top three placements. The exchange of the hydroxy and methoxy groups at the aromatic ring apparently does not significantly alter its chemical shifts.


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