Deuterated NMR Solvent Table
20 a a b b
Compound d m.p. b.p. delta H J delta C J
Mol. Wt. 4 (mult) HD (mult) CD(CF)
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Acetic Acid-d4 1.12 17 118 11.53(1) 178.4(br)
64.078 2.03(5) 2 20.0(7) 20
Acetone-d6 0.87 -94 57 2.04(5) 2.2 206.0(13) 0.9
64.117 29.8(7) 20
Acetonitrile-d3 0.84 -45 82 1.93(5) 2.5 118.2(br)
44.071 1.3(7) 21
Benzene-d6 0.95 5 80 7.15(br) 128.0(3) 24
84.152
Chloroform-d 1.50 -64 62 7.25(1) 77.0(3) 32
120.384
Cyclohexane-d12 0.89 6 81 1.38(br) 26.4(5) 19
96.236
Deuterium Oxide 1.11 3.8 101.4 4.63(DSS)
20.028 4.67(TSP)
1,2-Dichloroethane-d4 1.25 -40 84 3.72(br) 43.6(5) 23.5
102.985
Diethyl-d10 Ether 0.82 -116 35 3.34(m) 65.3(5) 21
84.185 1.07(m) 14.5(7) 19
Diglyme-d14 0.95 -68 162 3.49(br) 70.7(5) 21
148.263 3.40(br) 70.0(5) 21
3.22(5) 1.5 57.7(7) 21
Dimethylformamide-d7 1.04 -61 153 8.01(br) 162.7(3) 30
80.138 2.91(5) 2 35.2(7) 21
2.74(5) 2 30.1(7) 21
Dimethylsulfoxide-d6 1.18 18 189 2.49(5) 1.7 39.5(7) 21
84.170
p-Dioxane-d4 1.13 12 101 3.53(m) 66.5(5) 22
96.156
below
Ethyl Alcohol-d6 0.91 -130 79 5.19(1)
52.106 3.55(br) 56.8(5) 22
1.11(m) 17.2(7) 19
Glyme-d10 0.86 -58 83 3.40(m) 71.7(5) 21
100.184 3.22(5) 1.6 57.8(7) 21
Hexafluoroacetone
Deuterate.1.6D2O
198.067 1.71 21 5.26(1) 122.5(4) (287)
92.9(7) ( 34.5)
HMPT-d18 1.14 7 106 2.52(2x5) 2(9.5) 35.8(7) 21
197.314
Methyl Alcohol-d4 0.89 -98 65 4.78(1) 49.0(7) 21.5
36.067 3.30(5) 1.7
Methylene Chloride-d2 1.35 -95 40 5.32(3) 1 53.8(5) 27
86.945
Nitrobenzene-d5 1.25 6 211 8.11(br) 148.6(1)
128.143 7.67(br) 134.8(3) 24.5(p)
7.50(br) 129.5(3) 25
123.5(3) 26
Nitromethane-d3 1.20 -29 101 4.33(5) 2 62.8(7) 22
64.059
iso Propyl Alcohol-d6 0.90 -86 83 5.12(1) 62.9(3) 21.5
68.146 3.89(br) 24.2(7) 19
1.10(br)
Pyridine-d5 1.05 -42 116 8.71(br) 149.9(3) 21.5
84.133 7.55(br) 135.5(3) 24.5
7.19(br) 123.5(3) 25
1,1,2,2-Tetrahloro 1.578 -44 146 6.0 74.0
-ethane-d2
167.8
Tetrahydrofuran-d4 0.99 -109 66 3.58(br) 67.4(5) 22
80.157 1.73(br) 25.3(br) 20.5
Toluene-d8 0.94 -95 111 7.09(m) 137.5(1)
100.191 7.00(br) 128.9(3) 23
6.98(m) 128.0(3) 24
2.09(5) 2.3 125.2(3) 24(p)
20.4(7) 19
Trifluoroacetic Acid-d 1.50 -15 72 11.50(1) 164.2(4) (44)
115.030 116.6(4) (28.3)
2,2,2-Trifluoroethyl
Alcohol-d3
103.059 1.45 -44 75 5.02(1) 126.3(4) (277)
3.88(4x3) 2(9) 61.5(4x5) 22(36)
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a. Melting and boiling points (in C) are those of the corresponding
protonated compound (except for D2O) and are intended only to indicate the
useful liquid range of the materials.
b. 1H (of the residual protons) and 13C spectra were determined on HA-100
and XL-100-15 spectrometers, respectively, for the same sample of each solvent
containing 5% TMS (v/v). The chemical shifts are in ppm relative to TMS: the
coupling constants are in Hz. (Since deuterium has a spin of 1, triplets
arising from coupling to deuterium have the intensity ratio of 1:1:1, etc).
The multiplicity, br, indicates a broad peak without resolvable fine
structure, while m denotes one with fine structure. It should be noted that
the chemical shifts, in particular, can be dependent on solute, concentration,
and temperature.
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