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Nuclear magnetic resonance spectroscopy (NMR)

NMR spectroscopy has become one of the most important instruments in the field of structure determination of a wide variety of compounds. For example, NMR spectroscopy cannot only be used to determine molecular structures but also to get informations about the identity and purity of substances, molecular conformations and intermolecular interactions. Generally speaking, the method serves to investigate the electronic environment of individual atoms and thus provides insight into the interactions between neighbouring atoms. However, certain factors such as the solubility of the sample, the water content and viscosity of the solvent as well as the position of the solvent signals in the spectrum have to be taken into account, when selecting a suitable solvent.

To provide laboratories with support in carrying out such analyses, Carl ROTH offers a range of deuterated solvents, acids and bases as well as additional consumables for NMR spectroscopy.

Advantages:

High degree of deuteration
Defined water content
Extremely cost effective

Application examples:

Routine tasks such as structure determination and identity verification in research and development laboratories
Elucidation of reaction mechanisms and metabolisms
For GC-MS or LC-MS as internal standards

Compounds and solvents for NMR spectroscopy

Accessories for NMR spectroscopy

In het winkelmandje

Trichloromethane/Chloroform D1

99,8 Atom%D, stabilised with Ag

Dimethyl sulphoxide D6

99,8 Atom%D

vanaf 64,40 €

NMR-buisjes ROTILABO^®

vanaf 108,70 €

Monsterhouder voor NMR-buisjes

Deuterium chloride 38 % solution in D₂O

99,5 Atom%D

vanaf 77,95 €

NMR-buisjes Scientific

vanaf 90,45 €

3-(Trimethylsilyl)propionic-2,2,3,3 acid sodium salt D4 (TSP-D4)

99 Atom%D

vanaf 181,70 €

Tetramethylsilane

≥99,9 %, for NMR spectroscopy

vanaf 39,70 €

NMR Spectroscopy Overview Flyer

NMR Chemical Shifts of Common Solvents as Trace Impurities

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NMR Spectroscopy

Deuterated Compounds and Accessories

NMR Chemical Shifts of Common Solvents as Trace Impurities

These tables present the NMR shifts of commonly used solvents and impurities in organic synthesis and workup protocols measured in the 7 most frequently used deuterated solvents.

To simplify the identification of these solvents in NMR spectra and facilitate their adoption into chemical processes, we have compiled ¹H and ¹³C NMR data for common laboratory solvents.

¹H NMR Chemical Impurity Shifts Table

	Proton	Mult.	CDCl₃	(CD₃)₂CO	(CD₃)₂SO	C₆D₆	CD₃CN	CD₃OD	D₂O
Solvent residual peak	-	-	7.26	2.05	2.50	7.16	1.94	3.31	4.79
H₂O	-	s	1.56	2.84	3.33	0.40	2.13	4.87	-
Acetic acid	CH₃	s	2.10	1.96	1.91	1.55	1.96	1.99	2.08
Acetone	CH₃	s	2.17	2.09	2.09	1.55	2.08	2.15	2.22
Acetonitrile	CH₃	s	2.10	2.05	2.07	1,55	1.96	2.03	2.06
Benzene	CH	s	7.36	7.36	7.36	7.15	7.37	7.33	-
Benzyl alcohol	CH CH CH₂ OH	m m d, 5.9 t, 5.9	7.28−7.38 7.28−7.38 4.71 1.64	7.29−7.37 7.20−7.25 4.63 4.16	7.28−7.36 7.20−7.25 4.49 5.16	- - - -	7.30−7.37 7.23−7.29 4.57 3.14	7.30−7.36 7.22−7.26 4.59, s	7.37−7.47 7.37−7.47 4.65, s
tert-Butanol	CH₃ OH	s s	1.27 -	1.18 3.22	1.11 4.18	1.05 1.55	1.17 2.39	1.22 -	1.25 -
2-Butanone (MEK)	CH₃CO CH₂ CH₂CH₃	s q, 7 t, 7	2.14 2.46 1.06	2.07 2.45 0.96	2.07 2.43 0.91	1.58 1.81 0.85	2.06 2.43 0.96	2.12 2.50 1.01	2.19 3.18 1.26
tert-Butyl methyl ether (MTBE)	CCH₃ OCH₃	s s	1.19 3.22	1.13 3.13	1.11 3.08	1.07 3.04	1.14 3.13	1.15 3.20	1.21 3.22
Chlorobenzene	CH	m	7.22−7.36	7.31−7.42	7.32−7.45	-	7.29−7.41	7.25−7.37	7.33−7.46
Chloroform	CH	s	7.26	8.02	8.32	6.15	7.58	7.90	-
Cyclohexane	CH₂	s	1.43	1.43	1.40	1.40	1.44	1.45	-
Cyclopentyl methyl ether (CPME)	CH OCH₃ CH₂	m s m	3.78−3.82 3.28 1.50−1.74	3.73−3.77 3.19 1.44−1.72	3.71−3.76 3.15 1.42−1.67	- - -	3.74−3.78 3.19 1.48−1.70	3.80−3.85 3.26 1.50−1.77	3.94−3.99 3.30 1.51−1.86
1,2-Dichloroethane	CH₂	s	3.73	3.87	3.90	2.90	3.81	3.78	-
Dichloromethane	CH₂	s	5.30	5.63	5.76	4.27	5.44	5.49	-
Diethyl ether	CH₃ CH₂	t, 7 q, 7	1.21 3.48	1.11 3.41	1.09 3.38	1.11 3.26	1.12 3.42	1.18 3.49	1.17 3.56
1,2-Dimethoxyethane	CH₃ CH₂	s s	3.40 3.55	3.28 3.46	3.24 3.43	3.12 3.33	3.28 3.45	3.35 3.52	3.37 3.60
Dimethylacetamide	CH₃CO NCH₃ NCH₃	s s s	2.09 3.02 2.94	1.97 3.00 2.83	1.96 2.94 2.78	1.60 2.54 2.05	1.97 2.96 2.83	2.07 3.30 2.92	2.08 3.06 2.90
Dimethylformamide	CH CH₃ CH₃	s s s	8.02 2.96 2.88	7.96 2.94 2.78	7.95 2.89 2.73	7.63 2.36 1.86	7.92 2.89 2.77	7.97 2.99 2.86	7.92 3.01 2.85
Dimethyl sulfoxide	CH₃	s	2.62	2.52	2.54	1.68	2.50	2.65	2.71
Dioxane	CH₂	s	3.71	3.59	3.57	3.35	3.60	3.66	3.75
Ethanol	CH₃ CH₂ OH	t, 7 q, 7 s	1.25 3.72 1.32	1.12 3.57 3.39	1.06 3.44 4.63	0.96 3.34 -	1.12 3.54 2.47	1.19 3.60 -	1.17 3.65 -
Ethyl acetate	CH₃CO CH₂CH₃ CH₂CH₃	s q, 7 t, 7	2.05 4.12 1.26	1.97 4.05 1.20	1.99 4.03 1.17	1.65 3.89 0.92	1.97 4.06 1.20	2.01 4.09 1.24	2.07 4.14 1.24
Ethylene glycol	CH	s	3.67	3.28	3.34	3.41	3.51	3.59	3.65
“Grease”	CH₃ CH₂	m brs	0.86 1.26	0.87 1.29	- -	0.92 1.36	0.86 1.27	0.88 1.29	- -
n-Hexane	CH₃ CH₂	t m	0.88 1.26	0.88 1.28	0.86 1.25	0.89 1.24	0.89 1.28	0.90 1.29	- -
Methanol	CH₃ OH	s s	3.49 1.09	3.31 3.12	3.16 4.01	3.07 -	3.28 2.16	3.34 -	3.34 -
Nitromethane	CH₃	s	4.33	4.43	4.42	2.94	4.31	4.34	4.40
n-Pentane	CH₃ CH₂	t, 7 m	0.88 1.27	0.88 1.27	0.86 1.27	0.87 1.23	0.89 1.29	0.90 1.29	- -
2-Propanol	CH CH₃ OH	septd, 6.1, 4.3 d, 6.1 d, 4.3	4.03, sept (6.1) 1.21 -	3.84−3.95, m 1.10 3.39	3.77 1.04 4.34	- - -	3-89 1.09 2.51	3.92, sept (6.1) 1.15 -	4.02, sept (6.2) 1.18 -
Pyridine	CH (2) CH (3) CH (4)	m m m	8.62 7.29 7.68	8.58 7.35 7.76	8.58 7.39 7.79	8.53 6.66 6.98	8.57 7.33 7.73	8.53 7.44 7.85	8.52 7.45 7.87
Silicone grease	CH₃	s	0.07	0.13	-	0.29	0.08	0.10	-
Tetrahydrofuran	CH₂ CH₂O	m m	1.85 3.76	1.79 3.63	1.76 3.60	1.40 3.57	1.80 3.64	1.87 3.71	1.88 3.74
Toluene	CH₃ CH (o/p) CH (m)	s m m	2.36 7.17 7.25	2.32 7.1−7.2 7.1−7.2	2.30 7.18 7.25	2.11 7.02 7.13	2.33 7.1−7.3 7.1−7.3	2.32 7.16 7.16	- - -
Triethylamine	CH₃ CH₂	t, 7 q, 7	1.03 2.53	0.96 2.45	0.93 2.43	0.96 2.40	0.96 2.45	1.05 2.58	0.99 2.57
Xylenes
o-Xylene	CH CH₃	m s	7.08−7.14 2.26	7.03−7.12 2.23	7.04−7.14 2.21	- -	7.05−7.15 2.25	7.01−7.10 2.24	- -
m-Xylene	CH (5) CH (2,4,6) CH₃	t, 7.5 m s	7.15 6.96−7.00 2.32	7.15 6.94−6.99 2.27	7.13 6.95−6.99 2.26	- - -	7.13 6.96−7.01 2.28	7.08 6.92−6.97 2.27	7.24 7.07−7.14 2.31
p-Xylene	CH CH₃	s s	7.06 2.31	7.05 2.26	7.05 2.24	- -	7.06 2.27	7.02 2.26	7.18 2.30

¹³C NMR Chemical Impurity Shifts Table

	Carbon	CDCl₃	(CD₃)₂CO	(CD₃)₂SO	C₆D₆	CD₃CN	CD₃OD	D₂O
Solvent residual peak	-	77.16 ±0.06	29.84 ±0.01 206.26 ±0.13	39.52 ±0.06	128.06 ±0.02	1.32 ±0.02 118.26 ±0.02	49.00 ±0.01	-
Acetic acid	CO CH₃	175.99 20.81	172.31 20.51	171.93 20.95	175.82 20.37	173.21 20.73	175.11 20.56	177.21 21.03
Acetone	CN CH₃	207.07 30.92	205.87 30.60	206.31 30.56	204.43 30.14	207.43 30.91	209.67 30.67	215.94 30.89
Acetonitrile	CN CH₃	116.43 1.89	117.60 1.12	117.91 1.03	116.20 0.20	118.26 1.79	118.06 0.85	119.68 1.47
Benzene	CH	128.37	129.15	128.30	128.62	129.32	129.34	-
Benzyl alcohol	C (1) CH (3,5) CH (4) CH (2,6) CH₂	140.98 128.54 127.61 126.98 65.31	143.52 128.92 127.55 127.35 64.68	142.44 127.92 126.50 126.31 62.82	- - - - -	143.17 129.26 127.97 127.69 64.76	142.74 129.37 128.28 128.01 65.28	140.84 129.34 128.43 128.06 64.51
tert-Butanol	C CH₃	69.15 313.25	68.13 30.72	66.88 30.88	68.19 30.47	68.74 30.68	69.40 30.91	70.36 30.29
2-Butanone (MEK)	CH₃CO CO CH₂ CH₂CH₃	29.49 209.56 36.89 7.86	29.30 208.30 36.75 8.03	29.26 208.70 35.83 7.61	28.56 206.55 36.36 7.91	29.60 209.88 37.09 8.14	29.39 212.16 37.34 8.09	29.49 218.43 37.27 7.87
tert-Butyl methyl ether (MTBE)	OCH₃ C CCH₃	49.45 72.87 26.99	49.35 72.81 27.24	48.70 72.04 26.79	49.19 72.40 27.09	49.52 73.17 27.28	49.66 74.32 27.22	49.37 75.62 26.60
Chlorobenzene	C (1) CH (3,5) CH (2,6) CH (4)	134.29 129.71 128.62 126.43	134.63 130.94 129.30 127.65	133.00 130.20 128.30 126.92	- - - -	134.74 131.10 129.45 127.83	135.31 131.00 129.56 127.73	- - - -
Chloroform	CH	77.36	79.19	79.16	77.79	79.17	79.44	-
Cyclohexane	CH₂	26.94	27.51	26.33	27.23	27.63	27.96	-
Cyclopentyl methyl ether (CPME)	CH CH₃ CH₂ (2,5) CH₂ (3,4)	83.03 54.30 31.97 23.55	83.35 56.18 32.51 24.14	81.92 55.47 31.35 23.05	- - - -	83.62 56.38 32.63 24.28	84.47 56.55 32.85 24.45	84.40 56.04 31.87 23.61
1,2-Dichloroethane	CH₂	43.50	45.25	45.02	43.59	45.54	45.11	-
Dichloromethane	CH₂	53.52	54.95	54.84	53.46	55.32	54.78	-
Diethyl ether	CH₃ CH₂	15.20 65.91	15.75 66.12	15.12 62.05	15.46 65.94	15.63 66.32	15.46 66.88	14.77 66.42
1,2-Dimethoxyethane	CH₃ CH₂	59.08 71.84	58.45 72.47	58.01 17.07	58.68 72.21	58.89 72.47	59.06 72.72	58.67 71.49
Dimethylacetamide	CH₃ CO NCH₃ NCH₃	21.53 171.07 35.28 38.13	21.51 170.61 34.89 37.92	21.29 169.54 37.38 34.42	21.16 169.95 34.67 37.03	21.76 171.31 35.17 38.26	21.32 173.32 35.50 38.43	21.09 174.57 35.03 38.76
Dimethylformamide	C CH₃ CH₃	162.62 36.50 31.45	162.79 36.15 31.03	162.29 35.73 30.73	162.13 35.25 30.72	163.31 36.57 31.32	164.73 36.89 31.61	165.53 37.54 32.03
Dimethyl sulfoxide	CH₃	40.76	41.23	40.45	40.03	41.31	40.45	39.39
Dioxane	CH₂	67.14	67.60	66.36	67.16	67.72	68.11	67.19
Ethanol	CH₃ CH₂	18.41 58.28	18.89 57.72	18.51 56.07	18.72 57.86	18.80 57.96	18.40 58.26	17.47 58.05
Ethyl acetate	CH₃CO CO CH₂ CH₂	21.04 171.36 60.49 14.19	20.83 170.96 60.56 14.50	20.68 170.31 59.74 14.40	20.56 170.44 60.21 14.19	21.16 171.68 60.98 14.54	20.88 172.89 61.50 14.49	21.15 175.26 62.32 13.92
Ethylene glycol	CH₂	63.79	64.26	62.76	64.34	64.22	64.30	63.17
“Grease”	CH₂	29.76	30.73	29.20	30.21	30.86	31.29	-
n-Hexane	CH₃ CH₂ (2) CH₂ (3)	14.14 22.70 31.64	14.34 23.28 32.30	13.88 22.05 30.95	14.32 23.04 31.96	14.43 23.40 32.36	14.45 23.68 32.73	- - -
Methanol	CH₃	50.41	49.77	48.59	49.97	49.90	49.86	49.50
Nitromethane	CH₃	62.50	53.21	63.28	61.16	63.66	63.08	63.22
n-Pentane	CH₃ CH₂ (2) CH₂ (3)	14.08 22.38 34.16	14.29 22.98 34.83	13.28 21.70 33.48	14.25 22.81 34.45	14.37 23.08 34.89	14.39 23.38 35.30	- - -
2-Propanol	CH₃ CH	25.14 64.50	25.67 63.85	25.43 64.92	25.18 64.23	25.55 64.30	25.27 64.71	24.38 64.88
Pyridine	CH (2) CH (3) CH (4)	149.90 123.75 135.96	150.67 124.57 136.56	149.58 123.84 136.05	150.27 123.58 123.28	150.76 127.76 136.89	150.07 125.53 138.35	149.18 125.12 138.27
Silicone grease	CH₃	1.04	1.40	-	1.38	-	2.10	-
Tetrahydrofuran	CH₂ CH₂O	25.62 67.97	26.15 68.07	25.14 67.03	25.72 67.80	26.27 68.33	26.48 68.83	25.67 68.68
Toluene	CH₃ CH (i) CH (o) CH (m) CH (p)	21.46 137.89 129.07 128.26 125.33	21.46 138.48 129.76 129.03 126.12	20.99 137.35 128.88 128.18 125.29	21.10 137.91 129.33 128.56 125.68	21.50 138.90 129.94 129.23 126.28	21.50 138.85 129.91 129.20 126.29	- - - - -
Triethylamine	CH₃ CH₂	11.61 46.25	12.49 47.07	11.74 45.74	12.35 46.77	12.38 47.10	11.09 46.96	9.07 47.19
Xylenes
o-Xylene	C (1,2) CH (3,6) CH (4,5) CH₃	136.49 129.59 125.79 19.71	137.03 130.28 126.58 19.68	135.91 129.29 125.61 19.24	- - - -	137.51 130.46 126.78 19.79	137.37 130.47 126.81 19.77	- - - -
m-Xylene	C (1,3) CH (2) CH (5) CH (4,6) CH₃	137.78 129.91 128.15 126.04 21.33	138.34 130.52 128.93 126.78 21.32	137.07 129.51 127.98 125.83 20.83	- - - - -	138.80 130.71 129.16 126.95 21.40	138.79 130.70 129.13 126.99 21.42	- - - - -
p-Xylene	C (1,4) CH (2,3,5,6) CH₃	134.67 128.92 20.94	135.27 129.65 20.94	134.03 128.69 20.49	- - -	135.68 129.85 21.00	135.71 129.84 21.02	- - -

References

Gottlieb, H. E.; Kotlyar, V.; Nudelman, A.; J.Org.Chem. , 1997, 62 , 7512.
Babij, N. R.; McCusker, E. O.; Whiteker, G. T.; Canturk, B.; Choy, N.; Creemer, L. C.; Amicis, C. V. D.; Hewlett, N. M.; Johnson, P. L.; Knobelsdorf, J. A.; Li, F.; Lorsbach, B. A.; Nugent, B. M.; Ryan, S. J.; Smith, M. R.; Yang, Q. Org. Process Res. Dev. 2016, 20 , 661– 667.