propanone low high resolution H-1 proton nmr spectrum of analysis interpretation of chemical shifts ppm spin spin line splitting H1 acetone 1-H nmr doc brown's advanced organic chemistry revision notes

Advanced Organic Chemistry: ¹H NMR spectrum of propanone CH₃COCH₃

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Interpreting and explaining the H-1 hydrogen-1 (proton) NMR spectrum of propanone (acetone)

[Author © Dr Phil Brown GRIC, PhD: Doc Brown's advanced level organic chemistry exam revision notes suitable for students of UK A level chemistry courses, IB chemistry & US K12 grade 11, grade 12 and AP honors chemistry courses: Molecular spectroscopy analysis of propanone [spectra updated RE-EDIT]

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H-1 proton NMR spectroscopy - spectra index

Introductory note on the 1H NMR spectra of propanone

Students and teachers please note my explanation of the proton NMR spectrum of propanone is designed for advanced, but pre-university, chemistry courses.

The chemical shift δ splitting pattern effects for propanone are confined to a proton spin-spin coupling effects analysed using the n+1 rule for adjacent non-equivalent proton fields (n is the number of neighbouring protons in a non-equivalent different chemical environment for the propanone molecule).

It is assumed that the integrated intensities of the ¹H NMR δ chemical shifts give the ratio of the protons in the different non-equivalent chemical environments of the propanone molecule.

The most common solvent used for investigating the 1H NMR spectrum of compounds like propanone, is CDCl₃ and other deuterated solvents to avoid confusion with a ¹H NMR signal, ²D (²H) has a different NMR chemical shift.

low and high resolution H-1 proton nmr spectrum of propanone analysis interpretation of chemical shifts ppm spin spin line splitting diagram H1 1-H nmr for acetone doc brown's advanced organic chemistry revision notes

TMS is the acronym for tetramethylsilane, formula Si(CH₃)₄, whose protons are arbitrarily given a chemical shift of 0.0 ppm. This is the 'standard' in ¹H NMR spectroscopy and all other proton shifts, called chemical shifts, depend on the individual (electronic) chemical environment of the hydrogen atoms in an organic molecule - propanone here.

The chemical shifts quoted in ppm on the diagram of the H-1 NMR spectrum of propanone represent the peaks of the intensity of the chemical shifts of (which are often groups of split lines at high resolution) AND the relative integrated areas under the peaks gives you the ratio of protons in the different chemical environments of the propanone molecule.

propanone (acetone, dimethyl ketone), C₃H₆O, , , ,

A ketone The molecular structure and naming of aldehydes and ketones

Interpreting the H-1 NMR spectrum of propanone (acetone)

For relatively simple molecules, the low resolution H-1 NMR spectrum of propanone is a good starting point.

The hydrogen atoms (protons) of propanone occupy only one chemical environment so that the low resolution NMR spectra should show just 1 peak for a H-1 NMR chemical shifts (diagram above for propanone).

CH₃COCH₃ or (CH₃)₂C=O

The high resolution spectrum of propanone

All low and high resolution spectra of propanone just show one groups of protons and no splitting observed.

All 6 protons of propanone are equivalent to each other i.e. they all exist in the same chemical environment with the same ¹H NMR chemical shift 2.16 ppm.

The C=O group separates the two groups of methyl protons and so inhibits the spin - spin coupling, hence no resonance line splitting, so the H-1 NMR resonance at 2.16 ppm occurs as a singlet.

This distinguishes propanone from propanal, CH₃CH₂CHO, which would give three 1H NMR signals with a proton ratio of 3:2:1 (See C₃H₆O isomers).

Adding D₂O to the sample under investigation, dissolved in CDCl₃, makes no difference to the 1H NMR spectrum of propanone because there are no labile protons to exchange with deuterium ⁽²H) e.g. as in alcohols (O-H) or amines (N-H).

The splitting pattern from proton spin-spin coupling effects is analysed using the n+1 rule for adjacent non-equivalent proton fields (n is the number of neighbouring protons in a non-equivalent different chemical environment) and applied to the ¹H NMR spectrum of propanone.

Number of protons ¹H causing splitting	Splitting pattern produced from the n+1 rule and the theoretical ratio of line intensities
0 means no splitting							1
1 creates a doublet						1		1
2 creates a triplet					1		2		1
3 creates a quartet				1		3		3		1
4 creates a quintet			1		4		6		4		1
5 creates a sextet		1		5		10		10		5		1
6 creates a septet	1		6		15		20		15		6		1

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The chemistry of ALDEHYDES and KETONES revision notes INDEX

H-1 proton NMR spectroscopy index

(Please read 8 points at the top of the ¹H NMR index page)

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