Propanoic Acid
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C5H6O2
Molecular Weight: 74.079
InChI= 1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H
IUPAC Name:  Propanoic acid
CAS Number: 79-09-4
PubChem: 1032
NMRShiftDB: 7994
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1654.429?
carbon1638412820000.00-2103.996?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (CDCl3 and CHCl3 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: 0.981035 (    1032)    2: 0.949716 (     855)    3: 0.914011 (    8299)
    4: 0.895883 (    8025)    5: 0.881699 (11832896)    6: 0.866473 (  161110)
    7: 0.864819 (   11164)    8: 0.856962 ( 3608759)    9: 0.853563 (11971229)
   10: 0.844275 (   91563)
			

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: 0.975052 (    1032)    2: 0.930835 (    1034)    3: 0.923758 (   40156)
    4: 0.918295 (   79890)    5: 0.917934 (   73715)    6: 0.910505 (    6578)
    7: 0.897604 (  315486)    8: 0.896340 ( 6333190)    9: 0.896325 ( 3561111)
   10: 0.895055 ( 3986948)
			

Comments:

FindIt identifies the correct structure at its top place.


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