p-(Allyloxy)benzaldehyde
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H10O2
Molecular Weight: 162.185
InChI= 1/C10H10O2/c1-2-7-12-10-5-3-9(8-11)4-6-10/h2-6,8H,1,7H2
IUPAC Name:  p-(Allyloxy)benzaldehyde
CAS Number: 40663-68-1
PubChem: 95942
Spectrometer: Bruker AC 300 MHz
Solvent: CDCl3
Provided by:  Institut Organische Chemie, Universitaet Mainz (inhouse database)

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton16384326024.096-1185.5651 m 59 s
carbon16384220018518.518-1856.4781 h 45 m


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  190.7207  0.00076     5.560   0.3761    0.26802  0.026007   -2.643  0.0676
   2  163.5463  0.00013     1.188   0.0344    2.11237  0.272960   -2.597  0.0289
   3  132.2395  0.00017     4.347   0.0993    0.30782  0.010303   -2.890  0.0072
   4  131.9054  0.00005    10.863   0.0817    0.51626  0.006603   -2.891  0.0072
   5  129.9964  0.00031     1.088   0.0671    1.26104  0.233244   -2.884  0.0617
   6  118.2987  0.00028     5.952   0.1769    0.33575  0.014813   -2.833  0.0297
   7  114.9561  0.00007    11.578   0.1110    0.51883  0.008467   -2.895  0.0096
   8   68.9597  0.00039     5.620   0.2328    0.35451  0.023596   -2.839  0.0439
				
 

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: 0.983361 (   95942)    2: 0.973938 ( 2716612)    3: 0.972068 (  101335)
    4: 0.968092 (  187094)    5: 0.967037 (  284975)    6: 0.966418 (     362)
    7: 0.955129 ( 2776558)    8: 0.954522 ( 4729014)    9: 0.952389 ( 2752991)
   10: 0.950627 (   11406)
			

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: 0.949010 (   95942)    2: 0.899184 (  458916)    3: 0.897174 (  578419)
    4: 0.896522 ( 3849600)    5: 0.896357 (   89178)    6: 0.895284 (  795613)
    7: 0.895281 (  601630)    8: 0.891862 (  458915)    9: 0.891068 ( 4491355)
   10: 0.890048 ( 4257460)
			

Comments:

The carbon resonance at 163.5 ppm has the longest relaxation time of two seconds (see the numerical table above). Given only 16k complex points for over 200 ppm sweep width, this carbon spectrum is under-digitized. The partly negative intensity of this resonance is due to sinc lineshape contributions and not due to a phasing problem. Neighboring resonances are correctly phased.

FindIt identifies the correct structure as the most likely one and derives appropriate carbon assignments.


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