3-Methyl-2-butanone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C5H10O
Molecular Weight: 86.132
InChI= 1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
IUPAC Name:  3-Methylbutan-2-one
CAS Number: 563-80-4
PubChem: 11251
NMRShiftDB: 10008779
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.193?
carbon819248820000.00-2107.193?


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: 0.965421 (   11251)    2: 0.938048 (   21158)    3: 0.923434 (    7288)
    4: 0.922493 (  102618)    5: 0.920981 (  141900)    6: 0.917677 ( 5463824)
    7: 0.915688 (  121763)    8: 0.912819 (  520554)    9: 0.912005 (    7895)
   10: 0.898975 ( 6440261)
			

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: 0.957993 (   11251)    2: 0.885603 (   70700)    3: 0.882258 (10821825)
    4: 0.873791 ( 3032368)    5: 0.872515 (11105345)    6: 0.868955 ( 3035700)
    7: 0.867916 (   96826)    8: 0.866684 ( 4333821)    9: 0.865345 (11805389)
   10: 0.864680 (11275264)
			

Comments:

The top FindIt structure is the correct one.


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