1-Octanol
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H18O
Molecular Weight: 130.228
InChI= 1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
IUPAC Name:  1-Octanol
CAS Number: 111-87-5
PubChem: 957
NMRShiftDB: 10008666
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1653.070?
carbon163848820000.00-2105.188?


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: 0.984862 (     957)    2: 0.952972 (   20083)    3: 0.950008 (  181687)
    4: 0.949336 (  517883)    5: 0.948358 (   11515)    6: 0.947469 (  138963)
    7: 0.947394 (   11527)    8: 0.947338 (  123543)    9: 0.946899 (    7720)
   10: 0.946403 (   15450)
			

Top 10 FindIt Molecular Structures Consistent With Proton and Carbon Resonances:

The correct structure is at position 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.985866 (    8914)    2: 0.983032 (   17176)    3: 0.982250 (11695041)
    4: 0.980429 (     957)    5: 0.975229 (   76413)    6: 0.973474 (  567399)
    7: 0.971459 (11789261)    8: 0.968111 (   70618)    9: 0.961783 (11117301)
   10: 0.961742 (11437712)
			

Comments:

FindIt identifies the correct structure at the top position using the molecular formula and proton results.


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