Sample Description:
 | | Molecular Formula: C4H8O
Molecular Weight: 72.106
| InChI= |
1/C4H8O/c1-3-4(2)5/h3H2,1-2H3
|
CAS Number: 78-93-3
PubChem: 6569
NMRShiftDB: 10009267
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 8192 | 8 | 6024.11 | -1664.802 | | | | ? |
| carbon | 8192 | 512 | 20000.00 | -2107.929 | | | | ? |
1D Proton Spectrum:
1D Carbon Spectrum
(Deuterated Solvent Resonances Subtracted):
| |
Automated VerifyIt Proton Assignments:
 | |
Automated VerifyIt Carbon Assignments:
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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: 0.973549 ( 6569) 2: 0.957078 ( 5463008) 3: 0.957078 ( 5463039)
4: 0.945750 ( 123540) 5: 0.945638 ( 11208) 6: 0.942167 ( 18632)
7: 0.907608 ( 7834) 8: 0.902608 ( 5463318) 9: 0.885260 (11564466)
10: 0.870460 ( 143854)
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: 0.951530 ( 6569) 2: 0.893687 ( 7288) 3: 0.885577 ( 582599)
4: 0.878032 ( 13156) 5: 0.876526 ( 569147) 6: 0.873994 ( 62539)
7: 0.873971 ( 137897) 8: 0.871089 (10899304) 9: 0.870614 ( 165054)
10: 0.870237 ( 207916)
Comments:
The top FindIt structure is the correct one.
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