Phenylethanal
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O
Molecular Weight: 120.149
InChI= 1/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
IUPAC Name:  2-Phenylacetaldehyde
CAS Number: 122-78-1
PubChem: 998
NMRShiftDB: 10024902
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1669.492?
carbon16384117620000.00-2108.0360?


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: 0.989893 (     998)    2: 0.949375 (  138213)    3: 0.949121 (  562415)
    4: 0.940811 (  135442)    5: 0.939848 (   62453)    6: 0.938449 ( 3013921)
    7: 0.930557 (   69840)    8: 0.918062 (11051631)    9: 0.915474 (    7276)
   10: 0.909477 ( 5463229)
			

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: 0.987047 (     998)    2: 0.957031 (    7631)    3: 0.951600 (   21639)
    4: 0.949138 (11412502)    5: 0.948257 (   11952)    6: 0.948127 ( 2778855)
    7: 0.938707 (  579732)    8: 0.937212 ( 3032479)    9: 0.932771 ( 2734827)
   10: 0.929887 (11127719)
			

Comments:

FindIt identifies the correct structure at its top place.


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