Decanoic Acid
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C10H20O2
Molecular Weight: 172.265
InChI= 1/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)/f/h11H
IUPAC Name:  Decanoic acid
CAS Number: 334-48-5
PubChem: 2969
NMRShiftDB: 10008813
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286064.983-1664.983?
carbon819212820000.00-2101.959?


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: 0.991738 (    2969)    2: 0.983949 (  144408)    3: 0.983897 (  927805)
    4: 0.981524 ( 5242107)    5: 0.981484 (   97962)    6: 0.974810 (  106758)
    7: 0.970594 (  303693)    8: 0.967651 (  451586)    9: 0.958402 (   91166)
   10: 0.957531 (  105510)
			

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: 0.981937 (    2969)    2: 0.971633 (    8158)    3: 0.962442 (  161212)
    4: 0.960977 (  167649)    5: 0.960449 (    8180)    6: 0.956939 (     985)
    7: 0.956614 ( 5461023)    8: 0.956418 (   11633)    9: 0.955196 (   10465)
   10: 0.954279 (   12379)
			

Comments:

Decanoic acid is an antifungal agent. FindIt identifies the correct structure at the top position.


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