2,5-Hexanedione
NMRanalyst Sample Application
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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
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1664.862?
carbon819212820000.00-2112.864?


1D Proton Spectrum:

1D Proton Spectrum


1D Carbon Spectrum (Deuterated Solvent Resonances Subtracted):

1D Carbon Spectrum


 

Automated VerifyIt Proton Assignments:

Proton Assignments
 

Automated VerifyIt Carbon Assignments:

Carbon Assignments

Top 10 FindIt Molecular Structures Consistent With Molecular Formula and Proton Resonances:

The correct structure is at position 1.

FindIt Structures

 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.

FindIt Structures

 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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