November 01, 2024, 05:36:21 AM
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Topic: Help with Identifying a compounds structure utilizing: MS,IR,CNMR and HNMR  (Read 3035 times)

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Offline bcarson89

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Hello, I am really struggling with piecing together all the information from these 4 supplied charts in determining an appropriate chemical structure.

Here is what I have determined so far:
*The Molecular formula is: C12H16O
*Degree of unsaturation is 5
* the compound contains a ketone as a functional group
* The parent ion is 176 g/mol, the bas peak is 57g/mol and two other significant peaks can be found at 85 and 91.
*I also know that the molecule is not symmetrical based off of the HNMR chart. and I believe it has 2 methyl groups.

I desperately want to know how to solve these types of problems for the future but don't really know where to go from here. Any advice or help would be greatly appreciated. Below I will supply the 4 separate charts so others can see what I am working with, if any other information is necessary please feel free to ask! Thanks in advance!


Offline phth

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Supply the data.  Step 1 is degree of unsaturation and figuring out the formula; step 2 is looking at IR to get functional group information; step 3 is to peice what you can deduce together with NMR because that info is not present in IR.  Post the spectra, or your question is unanswerable.  Here's waht the mass fragments are 57, 85 , 91 .  You formula can be all of these: not gonna link the photo because it's too big and will distort the page http://i.imgur.com/vcrnCA5.png  :larrow: please note this list only contains the compounds with N,O,C,H and no other elements.

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