Nmr Solvent Chart - Emery Pharma

31175_CIL NMR Chart R2-orange

5/27/10

1:21 PM

Page 1

Cambridge Isotope Laboratories, Inc.

RESEARCH PRODUCTS

NMR Solvent Data Chart

More Solvents, More Sizes, More Solutions

1

H Chemical Shift

13

C Chemical Shift

1

H Chemical Shift

JHD

JCD

Density at

Melting point

Boiling point

Molecular

Dielectric

(ppm from TMS)

(ppm from TMS)

of HOD

(Hz)

(Hz)

20ºC

(ºC)

(ºC)

Weight

Constant

(multiplicity)

(multiplicity)

(ppm from TMS)

11.65 (1)

178.99 (1)

Acetic Acid-d

20

11.5

1.12

16.7

118

6.1

64.08

4

2.04 (5)

2.2

20.0 (7)

206.68 (1)

0.9

Acetone-d

2.8

*

0.87

-94

56.5

20.7

64.12

6

2.05 (5)

2.2

29.92 (7)

19.4

118.69 (1)

Acetonitrile-d

2.1

*

0.84

-45

81.6

37.5

44.07

3

1.94 (5)

2.5

1.39 (7)

21

Benzene-d

7.16 (1)

128.39 (3)

24.3

0.4

0.95

5.5

80.1

2.3

84.15

6

Chloroform-d

7.24 (1)

77.23 (3)

32.0

1.5

*

1.50

-63.5

61-62

4.8

120.38

Cyclohexane-d

1.38 (1)

26.43 (5)

19

0.8

0.89

6.47

80.7

2.0

96.24

12

4.80 (DSS)

NA

NA

4.8

1.11

3.81

101.42

78.5

Deuterium Oxide

20.03

4.81 (TSP)

8.03 (1)

163.15 (3)

29.4

3.5

1.03

-61

153

36.7

80.14

N, N-Dimethyl-formamide-d

2.92 (5)

1.9

34.89 (7)

21.0

7

2.75 (5)

1.9

29.76 (7)

21.1

Dimethyl Sulfoxide-d

2.50 (5)

1.9

39.51 (7)

21.0

3.3

1.19

18.55

189

46.7

84.17

*

6

1,4-Dioxane-d

3.53 (m)

66.66 (5)

21.9

2.4

1.13

11.8

101.1

2.2

96.16

8

5.19 (1)

5.3

0.89

-114.1

78.5

24.5

52.11

Ethanol-d

3.56 (1)

56.96 (5)

22

6

1.11 (m)

17.31 (7)

19

4.78 (1)

4.9

0.89

-97.8

64.7

32.7

36.07

Methanol-d

4

3.31 (5)

1.7

49.15 (7)

21.4

Methylene Chloride-d

5.32 (3)

1.1

54.00 (5)

27.2

1.5

1.35

-95

39.75

8.9

86.95

2

8.74 (1)

150.35 (3)

27.5

5

1.05

-41.6

115.2-115.3

12.4

84.13

Pyridine-d

7.58 (1)

135.91 (3)

24.5

5

7.22 (1)

123.87 (3)

25

1,1,2,2-Tetrachloroethane-d

6.0

73.78 (3)

1.62

-44

146.5

8.20

169.86

2

3.58 (1)

67.57 (5)

22.2

2.4-2.5

0.99

-108.5

66

7.6

80.16

Tetrahydrofuran-d

8

1.73 (1)

25.37 (5)

20.2

137.86 (1)

0.4

0.94

-95

110.6

2.4

100.19

7.09 (m)

129.24 (3)

23

Toluene-d

8

7.00 (1)

128.33 (3)

24

6.98 (5)

125.49 (3)

24

2.09 (5)

2.3

20.4 (7)

19

11.50 (1)

164.2 (4)

11.5

1.49

-15.4

72.4

115.03

Trifluoroacetic Acid-d

116.6 (4)

5.02 (1)

126.3 (4)

5

1.41

-43.5

74.05

103.06

Trifluoroethanol-d

3

3.88 (4x3)

2(9)

61.5 (4x5)

22

M.J. O’Neil, P.E. Heckelman, C.B. Koch, K.J. Roman, The Merck Index, an Encyclopedia of Chemicals, Drugs, and Biologicals – Fourteenth Edition, Merck Co., Inc. Whitehouse Station, NJ 2006.

*

The

H spectra of the residual protons and

C spectra

HOD Peaks - NMR spectra of “neat” deuterated

1

13

Approximate values only, may vary with pH, concen-

were obtained on a Varian Gemini 200 spectrometer

solvent always exhibit a peak due to H

0 in addition to

tration and temperature.

2

at 295°K. The NMR solvents used to acquire these

Melting and boiling points are those of the corre-

the residual solvent peak. When the exchange rate

spectra contain a maximum of 0.05% and 1.0% TMS

sponding unlabeled compound (except for D

O).

between H

0 and HDO is slow on the NMR timescale

2

2

(v/v) respectively. Since deuterium has a spin of 1,

the water peak appears as two peaks, a singlet

These temperature limits can be used as a guide to

triplets arising from coupling to deuterium have the

corresponding to H

0 and a 1:1:1 triplet corresponding

determine the useful liquid range of the solvents.

2

intensity ratio of 1:1:1. ‘m’ denotes a broad peak with

Information gathered from the Merck Index

to HDO.

some fine structures. It should be noted that chemical

– Fourteenth Edition.

shifts can be dependent on solvent, concentration

and temperature.

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