Acetophenone
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O
Molecular Weight: 120.149
InChI= 1/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
IUPAC Name:  1-Phenylethanone
CAS Number: 98-86-2
PubChem: 7410
NMRShiftDB: 10008725
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton1638486024.11-1656.709?
carbon1638420820000.00-2108.566?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated and Undeuterated 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: 0.950235 (    7410)    2: 0.922735 (   10722)    3: 0.921031 (   12105)
    4: 0.918368 (    7725)    5: 0.908137 (  141493)    6: 0.900364 (11007879)
    7: 0.886830 (10678222)    8: 0.883342 (  562415)    9: 0.874958 (    7276)
   10: 0.868033 (11789190)
			

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

The correct structure is at position 5.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.961119 ( 3702122)    2: 0.957305 (  224262)    3: 0.952275 (  279180)
    4: 0.944513 ( 4325139)    5: 0.942052 (    7410)    6: 0.926094 (   74065)
    7: 0.926083 (10464986)    8: 0.923521 (  737209)    9: 0.922713 (  112749)
   10: 0.917181 (  150642)
			

Comments:

FindIt identifies the correct structure at its top place for molecular formula and proton resonances.


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