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HomeNuclear Magnetic Resonance (NMR)NMR Chemical Shifts of Impurities Charts

NMR Chemical Shifts of Impurities Charts

1H NMR Chemical Shifts Table

13C Chemical Shifts Table

Using NMR Chemical Impurities Tables

These tables can support you in identifying and separating NMR signals of impurities that might originate from residual solvents or from your reaction apparatus. Here we present the NMR shifts of the most commonly used solvents and impurities in organic synthesis measured in the 7 most frequently used deuterated solvents. Please note that the values given in the tables are temperature- and partly concentration-dependent and therefore represent average values only. The 1H-NMR data were obtained using a 300 MHz spectrometer, the 13C-NMR data using 75 MHz.

1H NMR Chemical Impurity Shifts Table

proton mult CDCl3 (CD3)2CO (CD3)2SOC6D6 CD3CN CD3OD D2O
Solvent
residual
peak
7.262.052.507.161.943.314.79
H2O s1.562.843.330.402.134.87
Acetic acidCH3s2.101.961.911.551.961.992.08
AcetoneCH3s2.172.092.091.552.082.152.22
AcetonitrileCH3s2.102.052.071.551.962.032.06
BenzeneCHs7.367.367.377.157.377.33
Tert-butyl
alcohol
CH3
OH
s
s
1.281.181.11
4.19
1.05
1.55
1.16
2.18
1.401.24
Tert-butyl
methyl
ether
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
BHTaArH
OH
ArCH3 ArC(CH3)3
s
s
s
s
6.98 5.01 2.27 1.436.96

2.22
1.41
6.87
6.65
2.18
1.36
7.05 4.79 2.24 1.386.97
5.20
2.22
1.39
6.92

2.21
1.40
ChloroformCHs7.268.028.326.157.587.90
CyclohexaneCH2s1.431.431.401.401.441.45
1,2-dichloro-
ethane
CH2s3.733.873.902.903.813.78
Dichloro-
methane
CH2s5.305.635.764.275.445.49
Diethyl etherCH3
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
DiglymeCH2
CH2
OCH3
m
m
s
3.65
3.57
3.39
3.56
3.47
3.28
3.51
3.38
3.24
3.46
3.34
3.11
3.53
3.45
3.29
3.61
3.58
3.35
3.67
3.61
3.37
1,2-dimeth-
oxyethane
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
Dimethyl-
acetamide
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
2.57
2.05
1.97
2.96
2.83
2.07
3.31
2.92
2.08
3.06
2.90
Dimethyl-
formamide
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
CH3s2.622.522.541.682.502.652.71
DioxaneCH2s3.713.593.573.353.603.663.75
EthanolCH3
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
Ethyl methyl
ketone
CH3CO
CH2CH3
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
Ethylene
glycol
CHs3.763.283.343.413.513.593.65
“Grease”CH3
CH2
m
br s
0.86 1.260.87
1.29
0.92 1.360.86
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
HMPAbCH3d,
9.5
2.652.592.532.402.572.642.61
MethanolCH3
OH
s
s
3.49
1.09
3.31
3.12
3.16
4.01
3.073.28
2.16
3.343.34
NitromethaneCH3s4.334.434.422.944.314.344.40
n-pentaneCH3
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-propanolCH3
CH
d, 6
sep,
6
1.22
4.04
1.10
3.90
1.04
3.78
0.95
3.67
1.09
3.87
1.50
3.92
1.17
4.02
PyridineCH(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 greaseCH3s0.070.13 0.290.080.10
Tetrahydro-
furan
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
TolueneCH3
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
Triethyl-
amine
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
a 2,6-Dimethyl-4-tert-butylphenol
b Hexamethylphosophoramide

13C NMR Chemical Impurity Shifts Table

carbonCDCl3(CD3)2CO(CD3)2SOC6D6CD3CN CD3OD D2O
Solvent signals 77.16
± 0.0629.84 ± 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 acidCO
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
AcetoneCO
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
AcetonitrileCN
CH3
116.43
1.89
117.60
1.12
117.91
1.03
116.02
0.20
118.26
1.79
118.06
0.85
119.68
1.47
BenzeneCH128.37129.15128.30128.62129.32129.34
Tert-butyl
alcohol
C
CH3
69.15
31.25
68.13
30.72
66.88
30.38
68.19
30.47
68.74
30.68
69.40
30.91
70.36
30.29
Tert-butyl
methyl
ether
CCH3
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
BHTC(1)
C(2) CH(3) C(4)
CH3Ar CH3C
C
151.55 135.87 125.55 128.27 21.20 30.33 34.25152.51
138.19
129.05
126.03
21.31
31.61
35.00
151.47
139.12
127.97
124.85
20.97
31.25
34.33
152.05
136.08
128.52 125.83
21.40 31.34
34.35
152.42 138.13 129.61 126.38 21.23 31.50 35.05152.85 139.09 129.49 126.11
21.38
31.15
35.36
ChloroformCH77.3679.1979.1677.7979.1779.44
Cyclo-hexaneCH226.9427.5126.3327.2327.6327.96
1,2-dichloroe-
thane
CH243.5045.2545.0243.5945.5445.11
Dichloro-methaneCH253.5254.9554.8453.4655.3254.78
Diethyl etherCH3
CH2
15.20 65.9115.78
66.12
15.12
62.05
15.46 65.9415.63 66.3215.46
66.88
14.77 66.42
DiglymeCH3
CH2
CH2
59.01
70.51
71.90
58.77
71.03
72.63
57.98
69.54
71.25
58.66
70.87
72.35
58.90
70.99
72.63
59.06
71.33
72.92
58.67
70.05
71.63
1,2-dimethoxy-
ethane
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
Dimethyl-acetamideCH3
CO
NCH3
NCH3
21.53 171.07 35.28 38.1321.51
170.61
34.89
37.92
21.29
169.54
37.38
34.42
21.16 169.95 34.67 37.0321.76 171.31 35.17 38.2621.32
173.32
35.50
38.43
21.09 174.57 35.03 38.76
Dimethyl-formamideCH
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
CH340.7641.2340.4540.0341.3140.4539.39
DioxaneCH267.1467.6066.3667.1667.7268.1167.19
EthanolCH3
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 acetateCH3CO
CO
CH2
CH3
21.04 171.36 60.49 14.1920.83
170.96
60.56
14.50
20.68
170.31
59.74
14.40
20.56 170.44 60.21 14.1921.16 171.68 60.98 14.5420.88
172.89
61.50
14.49
21.15 175.26 62.32 13.92
Ethyl methyl
ketone
CH3CO
CO
CH2CH3
CH2CH3
29.49
209.56
36.89
7.86
29.30
208.30
36.75
8.03
29.26
208.72
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
Ethylene glycolCH263.7964.2662.7664.3464.2264.3063.17
“Grease”CH229.7630.7329.2030.2130.8631.29
N-hexaneCH3
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
HMPACH336.8737.0436.4236.8837.1037.0036.46
MethanolCH350.4149.7748.5949.9749.9049.8649.50
Nitro-methaneCH362.5063.2163.2861.1663.6663.0863.22
N-pentaneCH3
CH2(2)
CH2(3)
14.08
22.38
34.16
14.29
22.98
34.83
13.28
21.70
33.48
14.25
22.72
34.45
14.37
23.08
34.89
14.39
23.38
35.30
2-propanolCH3
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
PyridineCH(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
135.28
150.76
127.76
136.89
150.07
125.53
138.35
149.18
125.12
138.27
Silicone greaseCH31.041.40 1.38 2.10
Tetrahydro-furanCH2
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
TolueneCH3
CH(i) CH(o) CH(m) CH(p)
21.46 137.89 129.07 128.26 125.3321.46
138.48
129.76
129.03
126.12
20.99
137.35
128.88
128.18
125.29
21.10 137.91 129.33 128.56 125.6821.50 138.90 129.94 129.23 126.2821.50
138.85 129.91 129.20 126.29
Triethyl-amineCH3
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

References

1.
Gottlieb HE, Kotlyar V, Nudelman A. 1997. J.Org.Chem., 62, 7512.
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