2-Octanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H16O
Molecular Weight: 128.212
InChI= 1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
IUPAC Name:  Octan-2-one
CAS Number: 111-13-7
PubChem: 8093
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.223?
carbon819228820000.00-2105.946?


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: 0.986097 (    8093)    2: 0.977131 (  246728)    3: 0.975925 (  102631)
    4: 0.975845 (   11516)    5: 0.975025 (  164822)    6: 0.973292 (  102957)
    7: 0.973228 (  559073)    8: 0.972640 (   21584)    9: 0.972620 (   21428)
   10: 0.972578 (   98251)
			

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: 0.978663 (    8093)    2: 0.948610 (   10015)    3: 0.932892 (  559044)
    4: 0.932368 (11184330)    5: 0.930119 ( 3758052)    6: 0.923595 (  237515)
    7: 0.923037 (10353442)    8: 0.921399 (   11622)    9: 0.919959 (11009675)
   10: 0.919517 (10488677)
			

Comments:

FindIt identifies the correct structure at its top position.


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