m-Toluic Acid
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C8H8O3
Molecular Weight: 152.147
InChI= 1/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)/f/h9H
IUPAC Name:  4-Methoxybenzoic acid
CAS Number: 99-04-7
PubChem: 7418
NMRShiftDB: 10009010
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.313?
carbon819220820000.00-2138.085?


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: 0.978076 (    7418)    2: 0.974818 (    7470)    3: 0.970462 (  585182)
    4: 0.966918 (  522777)    5: 0.965314 (    8375)    6: 0.963447 (    8487)
    7: 0.963137 (    8373)    8: 0.962747 (   61200)    9: 0.961720 (    7469)
   10: 0.960022 (  585876)
			

Top 30 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 27.

FindIt Structures

 Best 30 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.940725 (10397393)    2: 0.938175 ( 8500730)    3: 0.935654 (  456823)
    4: 0.934459 ( 2994667)    5: 0.934144 (  456825)    6: 0.933500 (  118621)
    7: 0.933426 ( 8500710)    8: 0.932407 (  485620)    9: 0.931941 (10634769)
   10: 0.930527 (11446681)   11: 0.930492 (   69274)   12: 0.930120 (   69253)
   13: 0.930090 ( 2594451)   14: 0.929932 (  113589)   15: 0.929322 ( 8500717)
   16: 0.926860 ( 8500705)   17: 0.926795 (    7470)   18: 0.926414 (10931822)
   19: 0.926327 ( 6994004)   20: 0.924997 (  953578)   21: 0.924894 (  259537)
   22: 0.924785 ( 2303764)   23: 0.924665 (  308279)   24: 0.924275 ( 4573225)
   25: 0.923991 (  262340)   26: 0.923754 ( 3085434)   27: 0.923718 (    7418)
   28: 0.923454 (   21808)   29: 0.923227 ( 3020270)   30: 0.923035 (   35002)
			

Comments:

FindIt identifies the correct structure at its top position for molecular formula and proton analysis results. The carbonyl carbon appears at 172.83 ppm in the CDCl3 solvent used for this dataset. The NMRShiftDB spectra of this molecule were acquired in DMSO-d6, where this resonance apparently appears around 165 ppm. This explains the compromised FindIt positioning using the carbon spectrum analysis results.


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