3-Pentanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C5H10O
Molecular Weight: 86.132
InChI= 1/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
IUPAC Name:  Pentan-3-one
CAS Number: 96-22-0
PubChem: 7288
NMRShiftDB: 10008778
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1664.802?
carbon819255220000.00-2106.735?


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 2.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.977558 (  102618)    2: 0.977070 (    7288)    3: 0.962248 ( 5463824)
    4: 0.960437 (    7895)    5: 0.960140 (  121763)    6: 0.958853 (  520554)
    7: 0.956336 (   11251)    8: 0.954491 ( 6440261)    9: 0.929513 (   22615)
   10: 0.927688 (   21158)
			

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: 0.966454 (    7288)    2: 0.950403 (10130096)    3: 0.897061 (10899304)
    4: 0.895475 (  417974)    5: 0.895386 (  569147)    6: 0.887782 (10943591)
    7: 0.883178 (10130095)    8: 0.875051 ( 3034073)    9: 0.863612 (   16841)
   10: 0.858024 (   62539)
			

Comments:

The top FindIt structure for proton and carbon results is the correct one. For molecular formula and proton results, FindIt only obtains place two, though the molecular assignments are in NMRShiftDB. The challenge results from two "egonw" assigned proton spectra. Spectrum 31273 contains Aldrich Library of NMR Spectra shifts and agrees with this proton spectrum. But proton spectrum 20099201 specifies both methyl group shifts at 1.23 ppm, about 0.2 ppm higher than the first spectrum and our proton spectrum analysis results. NMRShiftDB specifies additional information is available from http://chipo.chem.uic.edu/web1/ocol/spec/H_NMR2.htm. "ping chipo.chem.uic.edu" succeeds, but the specified link location no longer seems to exist. If no explanation can be found, this questionable "spectrum" might be removed from NMRanalyst's shift prediction.


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