Sample Description:

Molecular Formula: C4H10O2 Molecular Weight: 90.121 InChI= 1/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3 IUPAC Name:  2-Methylpropane-1,3-diol CAS Number: 2163-42-0 PubChem: 75103 NMRShiftDB: 20077719 Spectrometer: Bruker ARX 400 MHz Solvent: CDCl3 Provided by:  WebSpectra: Intermediate (1) Problem #14

$> cat proton.ll
4.3704  2

3.5026  .5
3.4896  .5
3.4757  .5
3.4627  .5
3.4578  .5
3.4400  .5
3.4308  .5
3.4131  .5

1.7948  .2
1.7780  .2
1.7648  .2
1.7478  .2
1.7345  .2

0.7785  1.5
0.7612  1.5
			

$> cat carbon.ll
65.7693
37.1580
13.0967
			

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: 0.991464 (   75103)    2: 0.977803 (   11429)    3: 0.976599 (    7896)
    4: 0.973062 (    8076)    5: 0.970027 ( 3014524)    6: 0.968037 (   74116)
    7: 0.960131 ( 3032390)    8: 0.950084 (    7900)    9: 0.946785 (  123219)
   10: 0.944264 (     262)
			

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: 0.981932 (   75103)    2: 0.935932 ( 5257678)    3: 0.921751 (    6502)
    4: 0.891532 ( 6428837)    5: 0.890582 (  818215)    6: 0.889768 ( 5247166)
    7: 0.888190 ( 4381037)    8: 0.883347 (  641002)    9: 0.880722 (  518739)
   10: 0.876436 (  211075)
			

Comments:

The top structure is the correct one.