tert-Butanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C4H10O
Molecular Weight: 74.122
InChI= 1/C4H10O/c1-4(2,3)5/h5H,1-3H3
IUPAC Name:  2-Methylpropan-2-ol
CAS Number: 75-65-0
PubChem: 6386
NMRShiftDB: 8112
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.434?
carbon819251220000.00-2105.442?


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 7 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1. (Only 7 structures are consistent with the molecular formula.)

FindIt Structures

 Best 7 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.978338 (    6386)    2: 0.934896 (    6568)    3: 0.910761 (    6560)
    4: 0.893799 (   11721)    5: 0.882146 (     263)    6: 0.878113 (    3283)
    7: 0.859890 (   11182)
			

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: 0.965709 (    6386)    2: 0.961807 ( 9833967)    3: 0.960041 ( 6442388)
    4: 0.943247 (  110460)    5: 0.941938 (  326475)    6: 0.941284 (  289737)
    7: 0.929304 (   11162)    8: 0.923041 (  316407)    9: 0.914942 ( 2777906)
   10: 0.913719 (  546000)
			

Comments:

FindIt obtains the top place for the correct structure.


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