Heptanal
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C7H14O
Molecular Weight: 114.185
InChI= 1/C7H14O/c1-2-3-4-5-6-7-8/h7H,2-6H2,1H3
IUPAC Name:  Heptanal
CAS Number: 111-71-7
PubChem: 8130
NMRShiftDB: 20097588
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.374?
carbon819216820000.00-2105.001?


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: 0.967262 (    8130)    2: 0.960946 (  317459)    3: 0.959216 (   11524)
    4: 0.958898 (   11418)    5: 0.958661 (   11566)    6: 0.955426 (  137018)
    7: 0.954642 (10953468)    8: 0.954334 (   95434)    9: 0.951931 (   11550)
   10: 0.938493 (11819062)
			

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: 0.962008 (    8130)    2: 0.958718 (     454)    3: 0.934983 ( 3794981)
    4: 0.934479 (    8186)    5: 0.927634 ( 4713082)    6: 0.924129 (10057594)
    7: 0.919071 ( 4418043)    8: 0.918104 (10351800)    9: 0.917628 ( 3845102)
   10: 0.913244 ( 9989330)
			

Comments:

FindIt identifies the correct structure at its top position.


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