Sample Description:
 | | Molecular Formula: C8H16O
Molecular Weight: 128.212
| InChI= |
1/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
|
CAS Number: 111-13-7
PubChem: 8093
Spectrometer: 300 MHz
Solvent: CDCl3
|
| *.fid | np | nt | sw | rfp-rfl | ni | sw1 | rfp1-rfl1 | time |
 |
| proton | 8192 | 8 | 6024.11 | -1665.223 | | | | ? |
| carbon | 8192 | 288 | 20000.00 | -2105.946 | | | | ? |
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: 0.986097 ( 8093) 2: 0.977131 ( 246728) 3: 0.975925 ( 102631)
4: 0.975845 ( 11516) 5: 0.975025 ( 164822) 6: 0.973292 ( 102957)
7: 0.973228 ( 559073) 8: 0.972640 ( 21584) 9: 0.972620 ( 21428)
10: 0.972578 ( 98251)
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: 0.978663 ( 8093) 2: 0.948610 ( 10015) 3: 0.932892 ( 559044)
4: 0.932368 (11184330) 5: 0.930119 ( 3758052) 6: 0.923595 ( 237515)
7: 0.923037 (10353442) 8: 0.921399 ( 11622) 9: 0.919959 (11009675)
10: 0.919517 (10488677)
Comments:
FindIt identifies the correct structure at its top position.
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