2-(Benzyloxymethyl)oxirane
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C10H12O2
Molecular Weight: 164.201
InChI= 1/C10H12O2/c1-2-4-9(5-3-1)6-11-7-10-8-12-10/h1-5,10H,6-8H2
IUPAC Name:  2-(Benzyloxymethyl)oxirane
PubChem: 94247
Spectrometer: Bruker DRX 400 MHz
Solvent: CDCl3
Provided by:  Dr. Shi Bai, University of Delaware, Newark, Delaware

DirectorynpF2NSswF2spF2npF1swF1spF1time
proton (1)16384165592.841-342.4552 m 7 s
carbon (2)3276812427173.913-2100.5448 m 42 s


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum:

1D Carbon Spectrum

 # C   SHIFT[ppm]+/-Err     INTEGRAL+/-Err  RELAXATION[s]+/-Err PHASE[rad]+/-Err
 -------------------------------------------------------------------------------
   1  137.6011  0.00010     0.745   0.0237    0.98827  0.064028    0.626  0.0319
   2  128.0136  0.00071     4.443   0.2921    0.13929  0.011517    0.815  0.0072
   3  128.0036  0.00002     6.574   0.1505    1.87427  0.099083    0.815  0.0072
   4  127.3294  0.00089     4.546   0.4067    0.14859  0.012221    0.814  0.0072
   5  127.3195  0.00003     7.901   0.2226    1.14839  0.053698    0.814  0.0072
   6  127.3087  0.00003     5.020   0.1233    1.28870  0.071715    0.814  0.0072
   7   72.7943  0.00008     6.011   0.1251    0.74370  0.027045    0.669  0.0208
   8   70.4384  0.00006     5.935   0.1075    0.85001  0.028721    0.651  0.0181
   9   50.4132  0.00006     3.746   0.0705    1.02415  0.040043    0.639  0.0188
  10   43.7109  0.00006     6.473   0.1001    0.74956  0.020315    0.677  0.0155
				
 

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: 0.947611 (   94247)    2: 0.934731 (  919636)    3: 0.929660 (    7562)
    4: 0.926115 (   85699)    5: 0.925943 ( 8027182)    6: 0.921985 ( 2795460)
    7: 0.921148 (   92840)    8: 0.919113 (11321147)    9: 0.916078 (11986161)
   10: 0.916028 (  247473)
			

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

The correct structure is at position 4.

FindIt Structures

 Best 10 structures in decreasing rating (structure ID shown in parentheses):
    1: 0.947419 ( 6397780)    2: 0.937175 (  296073)    3: 0.919077 ( 3013773)
    4: 0.918863 (   94247)    5: 0.914667 (  501443)    6: 0.912808 ( 7129149)
    7: 0.912249 (  250674)    8: 0.911704 ( 1835096)    9: 0.908565 ( 8274182)
   10: 0.904728 ( 3658370)
			

Comments:

For molecular formula and proton results, the correct structure obtains the top place.


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