4-Hydroxyacetophenone
NMRanalyst Sample Application
||||||||
 

Sample Description:

 Molecular Formula: C8H8O2
Molecular Weight: 136.148
InChI= 1/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
IUPAC Name:  1-(4-Hydroxyphenyl)ethanone
CAS Number: 99-93-4
PubChem: 7469
NMRShiftDB: 10008663
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1658.119?
carbon1638420820000.00-2105.400?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances and TMS 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: 0.964249 (    7469)    2: 0.962017 (    7418)    3: 0.961857 (    8375)
    4: 0.959931 (    8373)    5: 0.958137 (    8487)    6: 0.957989 (  522777)
    7: 0.957939 (    7470)    8: 0.956930 (   61200)    9: 0.951721 (  585182)
   10: 0.951245 (  585174)
			

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: 0.958817 (    7469)    2: 0.919968 (10198275)    3: 0.912327 (    7468)
    4: 0.912301 (10535364)    5: 0.907534 ( 3716599)    6: 0.899583 ( 4684006)
    7: 0.885983 (   25323)    8: 0.881453 (  737356)    9: 0.879367 (  321739)
   10: 0.877467 (10754174)
			

Comments:

FindIt identifies the correct structure at the top place.


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