2-Pentanone
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C5H10O
Molecular Weight: 86.132
InChI= 1/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
IUPAC Name:  Pentan-2-one
CAS Number: 107-87-9
PubChem: 7895
NMRShiftDB: 10016750
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1664.953?
carbon819232820000.00-2106.580?


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: 0.977229 (    7895)    2: 0.967948 ( 5463824)    3: 0.956855 (  520554)
    4: 0.954774 (  121763)    5: 0.952658 (    7288)    6: 0.952258 (  102618)
    7: 0.936080 (   11251)    8: 0.928275 ( 6440261)    9: 0.925494 ( 5366266)
   10: 0.925494 ( 6433417)
			

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: 0.957788 (    7895)    2: 0.920553 (  554953)    3: 0.914455 (  529635)
    4: 0.900277 ( 6374558)    5: 0.892382 (  182195)    6: 0.889806 (  342962)
    7: 0.888462 (   61656)    8: 0.887752 (11079751)    9: 0.886863 ( 9833982)
   10: 0.884590 (  141565)
			

Comments:

The top FindIt structure is the correct one.


© 1999-2015 ScienceSoft, LLC. All Rights Reserved. ScienceSoft Site Map