2-Prop-2-enoxybenzaldehyde
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H10O2
Molecular Weight: 162.185
InChI= 1/C10H10O2/c1-2-7-12-10-6-4-3-5-9(10)8-11/h2-6,8H,1,7H2
IUPAC Name:  2-Prop-2-enoxybenzaldehyde
CAS Number: 28752-82-1
PubChem: 101335
Spectrometer: Bruker ARX 400 MHz
Solvent: CDCl3
Provided by:  WebSpectra: Intermediate (2) Problem #11


 

1D Proton Resonances From Web Site:


$> cat proton.ll
7.7905  .25
7.7861  .25
7.7713  .25
7.7669  .25

7.4897  .14
7.4852  .14
7.4713  .14
7.4685  .14
7.4644  .14
7.4504  .14
7.4459  .14

6.9801  .35
6.9614  .35
6.9426  .35
6.9318  .35
6.9107  .35

6.0698  .1
6.0571  .1
6.0438  .1
6.0306  .1
6.0268  .1
6.0177  .1
6.0139  .1
6.0007  .1
5.9875  .1
5.9747  .1

5.4302  .16
5.4267  .16
5.4230  .16
5.4192  .16
5.3872  .16
5.3835  .16
5.3799  .16
5.3760  .16
5.2962  .16
5.2928  .16
5.2698  .16
5.2664  .16

4.6017  .29
4.5982  .29
4.5944  .29
4.5881  .29
4.5854  .29
4.5820  .29
4.5605  .29
			
 

1D Carbon Resonances From Web Site:


$> cat carbon.ll
189.430
160.700
135.672
132.183
128.091
124.801
120.594
117.773
112.668
68.8897
			
 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 15 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 11.

FindIt Structures

 Best 15 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.948756 (  284975)    2: 0.947360 (     362)    3: 0.945746 (  187094)
    4: 0.934604 (   11406)    5: 0.933789 ( 2776558)    6: 0.930366 ( 2752991)
    7: 0.928069 (  595450)    8: 0.926898 (   95942)    9: 0.924603 ( 2716612)
   10: 0.923648 (   75617)   11: 0.920371 (  101335)   12: 0.915872 (    7712)
   13: 0.915003 ( 2764526)   14: 0.911905 (  303571)   15: 0.909719 ( 4729014)
			

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

The correct structure is at position 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.905385 (  331628)    2: 0.900292 (  101335)    3: 0.898881 ( 4426039)
    4: 0.897363 ( 7775404)    5: 0.895974 ( 1655856)    6: 0.895348 ( 1687566)
    7: 0.890973 ( 1567769)    8: 0.888775 ( 2716612)    9: 0.887602 (  619757)
   10: 0.886015 ( 2776559)
			

Comments:

WebSpectra only shows the proton spectrum of this compound with a 9.5 to -0.5 ppm spectral width. Its aldehyde proton would lie around 10.24 ppm, outside this spectral range. Hence VerifyIt assigns this -CHO proton an aromatic ring shift and FindIt cannot obtain perfect ratings for this compound.


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