Phenylacetic Acid
NMRanalyst Sample Application
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Sample Description:

 Molecular Formula: C8H8O2
Molecular Weight: 136.148
InChI= 1/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)/f/h9H
IUPAC Name:  2-Phenylacetic acid
CAS Number: 114-70-5
PubChem: 999
NMRShiftDB: 10005843
Spectrometer: 300 MHz
Solvent: CDCl3
Provided by:  FTNMR FID Archive - Pacific Lutheran University

*.fidnpntswrfp-rflnisw1rfp1-rfl1time
proton819286024.11-1665.434?
carbon819212820000.00-2119.489?


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: 0.972426 (     999)    2: 0.964584 (  160897)    3: 0.958646 (  440113)
    4: 0.955761 (  184728)    5: 0.954695 (  556330)    6: 0.951777 (   68490)
    7: 0.945025 (  169563)    8: 0.944976 (10931480)    9: 0.933173 (  441226)
   10: 0.932348 (  585896)
			

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: 0.967471 (     999)    2: 0.948172 (   15880)    3: 0.942951 (  224263)
    4: 0.941765 ( 3390511)    5: 0.939278 (    7680)    6: 0.936033 (  308772)
    7: 0.934592 (  643286)    8: 0.933989 ( 2320585)    9: 0.932590 (  365952)
   10: 0.931575 ( 5205069)
			

Comments:

FindIt identifies the correct structure at the top place.


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