Sample Description:
 | | Molecular Formula: C5H10O
Molecular Weight: 86.132
| InChI= |
1/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
|
| IUPAC Name: |
3-Methylbutan-2-one
|
CAS Number: 563-80-4
PubChem: 11251
NMRShiftDB: 10008779
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 8192 | 8 | 6024.11 | -1665.193 | | | | ? |
| carbon | 8192 | 488 | 20000.00 | -2107.193 | | | | ? |
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: 0.965421 ( 11251) 2: 0.938048 ( 21158) 3: 0.923434 ( 7288)
4: 0.922493 ( 102618) 5: 0.920981 ( 141900) 6: 0.917677 ( 5463824)
7: 0.915688 ( 121763) 8: 0.912819 ( 520554) 9: 0.912005 ( 7895)
10: 0.898975 ( 6440261)
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: 0.957993 ( 11251) 2: 0.885603 ( 70700) 3: 0.882258 (10821825)
4: 0.873791 ( 3032368) 5: 0.872515 (11105345) 6: 0.868955 ( 3035700)
7: 0.867916 ( 96826) 8: 0.866684 ( 4333821) 9: 0.865345 (11805389)
10: 0.864680 (11275264)
Comments:
The top FindIt structure is the correct one.
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