NMR Deuterated Solvent Properties Reference Chart

Common Solvent Peak Coupling and Chemical Shift Values

Use the chart below to look up the coupling values — JHD and JCD(JCF) distance between multiplet peaks in hertz (Hz) — and chemical shift delta values — ðH(Mult)b and ðc(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

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-d
3

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)

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.

bThe multiplicity “br” indicates a broad peak without resolvable fine structure, while “m” denotes a broad peak with fine structure.

     
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