Adipic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C6H10O4
Molecular Weight: 146.141
InChI= 1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)/f/h7,9H
IUPAC Name:  Hexanedioic acid
CAS Number: 124-04-9
PubChem: 196
NMRShiftDB: 10005723
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1664.775?
carbon819232820000.00-2132.120?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (CDCl3 and DMSO-d6 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: 0.979151 (     196)    2: 0.976010 ( 5251035)    3: 0.965704 (10057624)
    4: 0.960160 (10080529)    5: 0.956025 ( 6326993)    6: 0.955958 (10582906)
    7: 0.950649 (10953653)    8: 0.950076 (  439307)    9: 0.947015 (   12046)
   10: 0.944542 (10888046)
			

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: 0.962769 (     196)    2: 0.961953 (   12364)    3: 0.952246 (   66117)
    4: 0.947761 (  230227)    5: 0.941448 ( 6913777)    6: 0.935800 ( 9794029)
    7: 0.933238 ( 3958848)    8: 0.923656 (  193914)    9: 0.923557 (10125048)
   10: 0.923481 (  450401)
			

Comments:

FindIt identifies the correct structure at the top place.


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