Sample Description:
 | | Molecular Formula: C10H10O2
Molecular Weight: 162.185
| InChI= |
1/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
|
| IUPAC Name: |
5-Prop-2-enylbenzo[1,3]dioxole
|
CAS Number: 94-59-7
PubChem: 5144
NMRShiftDB: 10008904
Spectrometer: Bruker DRX 400 MHz
Solvent: CDCl3
| Provided by: |
Dr. Shi Bai, University of Delaware, Newark, Delaware
|
|
| Directory | npF2 | NS | swF2 | spF2 | npF1 | swF1 | spF1 | time |
 |
| proton (1) | 16384 | 16 | 5592.841 | -342.071 | | | | 2 m 7 s |
| carbon (2) | 32768 | 32 | 27173.913 | -2079.819 | | | | 2 m 15 s |
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: 0.966340 ( 5144) 2: 0.961277 ( 76537) 3: 0.953878 ( 244670)
4: 0.952990 ( 187094) 5: 0.949591 ( 4729014) 6: 0.947580 ( 2752991)
7: 0.945251 ( 141062) 8: 0.942942 ( 2775156) 9: 0.937921 ( 362)
10: 0.937283 ( 4369257)
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: 0.962899 ( 5144) 2: 0.891993 ( 6709974) 3: 0.885300 ( 687998)
4: 0.881564 ( 6470117) 5: 0.879168 ( 2803822) 6: 0.879004 ( 690962)
7: 0.877518 ( 300940) 8: 0.877439 ( 149743) 9: 0.875368 ( 601267)
10: 0.873008 ( 458957)
Comments:
The CDCl3 carbon resonance is weak, but still detectable. The proton spectrum has no TMS or recognizable
solvent resonance for referencing.
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