Sample Description:

Molecular Formula: C6H12O2 Molecular Weight: 116.158 InChI= 1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 IUPAC Name:  Butyl Acetate CAS Number: 123-86-4 PubChem: 31272 NMRShiftDB: 10008713 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Beginning Problem #12

$> cat proton.ll
3.9184  0.5
3.9017  1
3.8848  0.5
1.8712  3
1.4855  0.25
1.4680  0.25
1.4616  0.25
1.4529  0.25
1.4509  0.25
1.4449  0.25
1.4310  0.25
1.4142  0.25
1.2748  0.2
1.2607  0.2
1.2563  0.2
1.2421  0.2
1.2373  0.2
1.2237  0.2
1.2182  0.2
1.2054  0.2
1.1998  0.2
1.1817  0.2
0.7874  0.75
0.7791  1.5
0.7604  0.75
			

$> cat carbon.ll
170.94
64.145
30.557
20.752
19.007
13.522
			

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 1.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.999099 (   31272)    2: 0.990281 (   43554)    3: 0.987207 (    7762)
    4: 0.986606 (  448030)    5: 0.986506 (  521486)    6: 0.986395 (   34769)
    7: 0.986106 (   95609)    8: 0.986022 ( 6381812)    9: 0.985844 (  270299)
   10: 0.985283 (    7803)
			

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

The correct structure is at position 1.

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.995129 (   31272)    2: 0.944150 ( 4216373)    3: 0.932004 ( 6951112)
    4: 0.927217 (    7762)    5: 0.922504 ( 1770065)    6: 0.919763 (  313788)
    7: 0.919529 ( 4317601)    8: 0.917416 (  854027)    9: 0.917270 ( 6932863)
   10: 0.913665 (     791)
			

Comments:

The top FindIt structure is the correct one.