NMR Deuterated Solvent Properties Reference Chart

Common Solvent Peak Coupling and Chemical Shift Values

Use the chart below to look up the coupling values — J_HD and J_CD(J_CF) distance between multiplet peaks in hertz (Hz) — and chemical shift delta values — ð_H(Mult)^b and ð_c(Mult)^b in parts per million (ppm) — of NMR solvents by name or CAS number. Molecular weight, density (25 °C), melting point (mp), and boiling point (bp) are also given.

NMR Solvents Reference Data

^a Melting and boiling points (in °C) are those of the corresponding natural abundance compound (except for D2O) and are intended only to indicate the useful liquid range of the materials. ^b The multiplicity “br” indicates a broad peak without resolvable fine structure, while “m” denotes a broad peak with fine structure.

NMR Solvent	CAS. No.	Mol. wt	Density (25 °C)	MP (°C)a	BP (°C)a	ðH (Mult)b	JHD	ðC (Mult)b	JCD (JCF)
Acetic acid-d4 151785	1186-52-3	64.08	1.119	15-16	115.5	11.53 (1)		178.4 (br)
						2.03 (5)	2	20.0 (7)	20
Acetone- d6 151793	666-52-4	64.12	0.872	-93.8	55.5			206.0 (13)	0.9
						2.04 (5)	2.2	29.8 (7)	20
Aceto- nitrile-d3 151807	2206-26-0	44.07	0.844	-48	80.7			118.2 (br)
						1.93 (5)	2.5	1.3 (7)	21
Benzene- d6 151815	1076-43-3	84.15	0.950	6.8	79.1	7.15 (br)		128.0 (3)	24
Chloro-form-d CDCL3 151823	865-49-6	120.38	1.500	-64	60.9	7.24 (1)		77.0 (3)	32
Cyclo-hexane- d12 151866	1735-17-7	96.23	0.893	4-7	80.7	1.38 (br)		26.4 (5)	19
Deuterium oxide HDO 151882	7789-20-0	20.03	1.107	3.8	101.4	4.84 (DSS)
						4.81 (TSP)
Dichloro- methane-d2 DCM 444324	1665-00-5	86.94	1.362	-97	40	5.32 (3)	1	53.8 (5)	27
N,N-Dimethyl- formamide-d7 DMF 189979	4472-41-7	80.14	1.030	-61	153	8.01 (br)		162.7 (3)	30
						2.91 (5)	2	35.2 (7)	21
						2.74 (5)	2	30.1 (7)	21
Dimethyl sulfoxide-d6 DMSO 151874	2206-27-1	84.17	1.190	16-19	189	2.49 (5)	1.7	39.5 (7)	21
1,4-Dioxane- d8 186406	17647-74-4	96.15	1.129	10-12	99	3.53 (m)		66.5 (5)	22
Ethanol- d6 186414	1516-08-1	52.11	0.892	-114	78	5.19 (1)
						3.55 (br)		56.8 (5)	22
						1.11 (m)		17.2 (7)	19
Methanol-d4 MEOD 151947	811-98-3	36.07	0.888	-98	65.4	4.89 (1)		49.0 (7)	21.4
						3.30 (5)	1.7
2-Propanol-d8 175897	22739-76-0	68.14	0.890	-89.5	82	5.12 (1)
						3.89 (br)		62.9 (3)	21.5
Pyridine- d5 532975	7291-22-7	84.13	1.050	-42	114.4	8.71 (br)		149.9 (3)	27.5
						7.55 (br)		135.5 (3)	24.5
						7.19 (br)		123.5 (3)	25
Tetra-hydro-furan-d8 THF 184314	1693-74-9	80.16	0.985	-106	65-66	3.58 (br)		67.4 (5)	22
						1.73 (br)		25.3 (br)	20.5
Toluene-d8 434388	2037-26-5	100.19	0.943	-93	110			137.5 (1)
						7.09 (m)		128.9 (3)	23
						7.00 (br)		128.0 (3)	24
						6.98 (m)		125.2 (3)	24
						2.09 (5)	2.3	20.4 (7)	19
Trifluoro- acetic acid-d TFA 152005	599-00-8	115.03	1.493	-15.4	75	11.50 (1)		164.2 (4)	(44)
								116.6 (4)	(283)
2,2,2-Trifluoro- ethanol-d3 396532	77253-67-9	103.06	1.415	-44	77-80	5.02 (1)		126.3 (4)	(277)
						3.88 (4 x 3)	2 (9)	61.5 (4 x 5)	22 (36)

Materials

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