Sample Description:

Molecular Formula: C6H12O Molecular Weight: 100.159 InChI= 1/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4- IUPAC Name:  cis 2-Hexen-1-ol CAS Number: 928-94-9 PubChem: 5324489 NMRShiftDB: 10027346 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Intermediate (2) Problem #1

$> cat proton.ll
5.6177  .1
5.6145  .1
5.6113  .1
5.6011  .1
5.5981  .1
5.5955  .1
5.5870  .1
5.5844  .1
5.5736  .1
5.5707  .1
5.5547  .1
5.5410  .1
5.5247  .1
5.5228  .1
5.5130  .1
5.5070  .1
5.5045  .1
5.5012  .1
5.4954  .1
5.4771  .1

4.1738  1
4.1577  1

2.0585  .4
2.0570  .4
2.0404  .4
2.0217  .4
2.0041  .4

1.7714  1

1.4160  .29
1.4102  .29
1.3976  .29
1.3793  .29
1.3610  .29
1.3425  .29
1.3242  .29

0.9012  .75
0.8828  1.5
0.8644  .75
			

$> cat carbon.ll
132.7439
128.5249
58.4436
29.354
22.6524
13.5999
			

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: 0.995719 ( 5324489)    2: 0.995281 (   13577)    3: 0.982492 (   20928)
    4: 0.981102 (   10993)    5: 0.981102 ( 5281167)    6: 0.980505 (  136489)
    7: 0.979817 (   41170)    8: 0.977554 (  123525)    9: 0.972719 (   61370)
   10: 0.972719 ( 5365589)
			

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: 0.947420 ( 5324489)    2: 0.947004 (   13577)    3: 0.940503 (   10993)
    4: 0.940503 ( 5281167)    5: 0.908204 ( 5364958)    6: 0.907876 (   36504)
    7: 0.903484 (   61370)    8: 0.903484 ( 5365589)    9: 0.898661 (  546849)
   10: 0.891761 (  545837)
			

Comments:

The first two structures only differ by the cis/trans orientation of its single double bond. FindIt gives the cis form the better rating and the WebSpectra molecule is specified as cis.