Sample Description:

Molecular Formula: C10H18O Molecular Weight: 154.249 InChI= 1/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3 IUPAC Name:  4-tert-Butylcyclohexan-1-one CAS Number: 98-53-3 PubChem: 7392 NMRShiftDB: 10008728 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Intermediate (1) Problem #8

$> cat proton.ll
2.3907  .31
2.3627  .31
2.3793  .31
2.3578  .31
2.3527  .31
2.3461  .31
2.3203  .31
2.3057  .31
2.2875  .31
2.2772  .31
2.2734  .31
2.2525  .31
2.2396  .31

2.0823  .13
2.0747  .13
2.0652  .13
2.0605  .13
2.0576  .13
2.0501  .13
2.0412  .13
2.0351  .13

1.5019  .27
1.4950  .27
1.4727  .27
1.4685  .27
1.4605  .27
1.4499  .27
1.4451  .27
1.4303  .27
1.4212  .27
1.4087  .27
1.3997  .27
1.3905  .27
1.3879  .27
1.3715  .27
1.3597  .27

1.0426  .01
0.9579  .01
0.9391  .01
0.9353  .01
0.9185  .01
0.8891  9
0.8672  .01
0.8605  .01
0.8415  .01
0.8357  .01
0.8310  .01
0.8240  .01
0.8149  .01
0.7314  .01
			

$> cat carbon.ll
212.5398
46.6239
41.2324
32.3869
27.5292
			

Automated VerifyIt Proton Assignments:

Automated VerifyIt Carbon Assignments:

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

The correct structure is at position 9.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.994223 (11768792)    2: 0.991811 (  543407)    3: 0.990163 (10725575)
    4: 0.989892 (  228307)    5: 0.989850 (10975711)    6: 0.989496 (10558836)
    7: 0.989019 (  228306)    8: 0.988968 (  102681)    9: 0.988927 (    7392)
   10: 0.988776 (  136750)
			

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

The correct structure is at position 3.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.937978 (  286610)    2: 0.931318 (11345773)    3: 0.930217 (    7392)
    4: 0.917784 (   76877)    5: 0.915907 (  137544)    6: 0.910920 (    8403)
    7: 0.910631 (11140115)    8: 0.907689 ( 3030784)    9: 0.906301 (  138166)
   10: 0.903163 (  351231)
			

Comments:

The correct structure is within the top ten positions.