Sample Description:
 | | Molecular Formula: C6H10O2
Molecular Weight: 114.142
| InChI= |
1/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
|
| IUPAC Name: |
Hexane-2,5-dione
|
CAS Number: 110-13-4
PubChem: 8035
NMRShiftDB: 10008829
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 8192 | 8 | 6024.11 | -1664.862 | | | | ? |
| carbon | 8192 | 128 | 20000.00 | -2112.864 | | | | ? |
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: 0.986107 ( 8035) 2: 0.964045 (10374435) 3: 0.960109 (11105340)
4: 0.957359 ( 3044406) 5: 0.957201 (10441675) 6: 0.954424 ( 28431)
7: 0.950618 ( 299801) 8: 0.950446 (11378466) 9: 0.949634 ( 76355)
10: 0.947706 ( 19707)
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: 0.982441 ( 8035) 2: 0.934413 ( 5153036) 3: 0.932145 ( 520144)
4: 0.903286 ( 425760) 5: 0.889006 (10942998) 6: 0.885611 ( 548001)
7: 0.882853 ( 534796) 8: 0.873021 ( 3034095) 9: 0.868142 ( 180)
10: 0.864677 ( 3041845)
Comments:
FindIt identifies the correct structure at the top position.
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