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Topic: Identifying unknown given physical and chemical analysis  (Read 5247 times)

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Offline alienwareufo

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Identifying unknown given physical and chemical analysis
« on: April 27, 2015, 03:40:06 PM »
Hello all! I'm identifying an unknown for my organic lab and have done various tests to assist in doing so. I am looking for a genuine understanding as to interpreting this IR spectrum, for one thing.
I have included some of my brief notes, including my circles on the peaks which I believe are critical. Are there any I'm missing, or any I've mislabeled? Thanks!

Offline pgk

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Re: Identifying unknown given physical and chemical analysis
« Reply #1 on: April 27, 2015, 05:33:03 PM »
3500 cm-1: hydroxyl or amine or (humidity content)
3000 cm-1: methyl
3800 cm-1: methylene
2500 cm-1: amine salt
2200 cm-1: nitrile, allene, unsymmetric alkene, carbodiimides, CO2 content or wrong calibration of the instrument towards air (and CO2 contained therein). Generally, 2200cm-1 band is characteristic of sp hybridization.
1500cm-1: finger point or hydroxyl or amine
1000 cm-1: C-O
Data are not enough but something like propargylic alcohol or propargylic amine or salt or similar.
PS: Symmetric alkenes by Ramman spectrum, only.



« Last Edit: April 27, 2015, 06:06:00 PM by pgk »

Offline alienwareufo

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Re: Identifying unknown given physical and chemical analysis
« Reply #2 on: April 27, 2015, 05:59:07 PM »
So everything that you listed is what you believe to be included in the given compound? I also have other data such as the refractive index, melting point etc. if that would prove helpful.

Offline pgk

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Re: Identifying unknown given physical and chemical analysis
« Reply #3 on: April 27, 2015, 06:16:21 PM »
Not all of them, of course, you have to select. Besides, IR spectrum alone, is not an absolute tool of structural interpretation but it can offer useful information together with other experimental data.
For example, amine salts have a high melting point with a wide range of melting temperature (about 10oC).
Is there any possibility of 1H-NMR?

Offline alienwareufo

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Re: Identifying unknown given physical and chemical analysis
« Reply #4 on: April 27, 2015, 06:24:59 PM »
Okay, but those are all things that could be possibly included on the given IR? And thanks for the input about the amine salts. By 1H-NMR, do you mean the means by which the spectroscopy was done? It was standard. Please elaborate.

Offline alienwareufo

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Re: Identifying unknown given physical and chemical analysis
« Reply #5 on: April 27, 2015, 06:32:19 PM »
Apologies, were you asking for a mass spectrum? I do not have one of those unfortunately.

Offline Babcock_Hall

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Re: Identifying unknown given physical and chemical analysis
« Reply #6 on: April 27, 2015, 06:35:45 PM »
@OP, It is a forum rule that you must show an attempt before we can help you.  What do you think about the structure, so far?

Offline alienwareufo

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Re: Identifying unknown given physical and chemical analysis
« Reply #7 on: April 27, 2015, 06:43:22 PM »
Understood. I am currently, without correlating with other data I have, simply trying to get a gist of the structure and shown through this IR. I am deducing that it is definitely an alcohol. I believe that it contains two saturated c-h bonds? Given the two pings right to the right of 3000 cm-1. I am wondering if I should take into account the pings immediately to the left of 2500 cm-1. To the left of 2200 cm-1 I believe there is a Carbon Nitrogen triple bond and at 2200 cm-1 I believe it shows that there is also a Carbon to Carbon triple bond. Is this analysis correct? Have I taken the right pings into consideration? Am I missing any?

Offline pgk

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Re: Identifying unknown given physical and chemical analysis
« Reply #8 on: April 27, 2015, 06:59:20 PM »
1). Not all of them, of course, you have to make a choice, in combination with other experimental data.
2). I mean, if there is any possibility of having a 1H-NMR spectrum, too.
3). No need of mass spectrum, for the moment.
4). Attention: Only unsymmetrical alkenes can be detected by IR spectrometry, e.g. RCΞCR’ that R and R’ are different alkyls.
5). The left of 2200cm-1 is about 2300 cm-1 and indicates a tertiary amine salt or an imine salt. But this not very safe.
6). CΞN is around 2200cm-1 and close but lower than 2300cm-1 (to the left of 2200cm-1).
« Last Edit: April 27, 2015, 07:10:44 PM by pgk »

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