Hexanoic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H12O2
Molecular Weight: 116.158
InChI= 1/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/f/h7H
IUPAC Name:  Hexanoic acid
CAS Number: 142-62-1
PubChem: 8892
NMRShiftDB: 10008717
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.193?
carbon819212820000.00-2104.182?


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: 0.985230 (    8892)    2: 0.969075 (   33945)    3: 0.967608 (  140710)
    4: 0.960657 (10558601)    5: 0.953331 (10103150)    6: 0.949378 (  543565)
    7: 0.945414 (10796726)    8: 0.945227 (  550815)    9: 0.945150 (   12587)
   10: 0.944432 (  106757)
			

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: 0.980932 (    8892)    2: 0.959179 (11480495)    3: 0.956384 (   24876)
    4: 0.942958 (   12332)    5: 0.938491 ( 9905373)    6: 0.932807 ( 3040355)
    7: 0.932403 (   13914)    8: 0.929250 (   20941)    9: 0.925820 (11815878)
   10: 0.924559 (   88129)
			

Comments:

FindIt identifies the correct structure at the top place.


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