Sample Description:
 | | Molecular Formula: C8H18O
Molecular Weight: 130.228
| InChI= |
1/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3
|
CAS Number: 111-87-5
PubChem: 957
NMRShiftDB: 10008666
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 16384 | 8 | 6024.11 | -1653.070 | | | | ? |
| carbon | 16384 | 88 | 20000.00 | -2105.188 | | | | ? |
1D Proton Spectrum:
1D Carbon Spectrum
(Deuterated Solvent Resonances Subtracted):
| |
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: 0.984862 ( 957) 2: 0.952972 ( 20083) 3: 0.950008 ( 181687)
4: 0.949336 ( 517883) 5: 0.948358 ( 11515) 6: 0.947469 ( 138963)
7: 0.947394 ( 11527) 8: 0.947338 ( 123543) 9: 0.946899 ( 7720)
10: 0.946403 ( 15450)
Top
10
FindIt Molecular
Structures
Consistent With
Proton and Carbon
Resonances:
The correct structure is at position
4.
Best 10 structures in decreasing rating (structure ID shown in parentheses):
1: 0.985866 ( 8914) 2: 0.983032 ( 17176) 3: 0.982250 (11695041)
4: 0.980429 ( 957) 5: 0.975229 ( 76413) 6: 0.973474 ( 567399)
7: 0.971459 (11789261) 8: 0.968111 ( 70618) 9: 0.961783 (11117301)
10: 0.961742 (11437712)
Comments:
FindIt identifies the correct structure at the top position using the molecular formula and proton results.
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