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Ethanol D6, 5 ml

99 Atom%D
Mogelijke gevolgen: zijn ontvlambaar; vloeistoffen vormen met lucht explosieve mengsels; zorgen met water voor ontvlambare gassen of zijn zelfontvlambaar. Veiligheid: uit de buurt van open vuur en warmtebronnen houden; vaten dicht afsluiten; brandveilig bewaren.
Mogelijke gevolgen: leiden tot schade aan de gezondheid, irriteren organen, huid of luchtwegen. Leiden in grotere hoeveelheden tot de dood. Veiligheid: zoals hierboven; bij huidirritaties of oogcontact met water of geschikt middel spoelen.
Danger
H225-H319
i highly flammable liquid and vapour, causes serious eye irritation
P210 P233 P305+P351+P338
i keep away from heat, sparks, open flames, hot surfaces. No smoking, keep container tightly closed, IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing
VE
Verp.
Verpakking
Hexadeuteroethanol
Empirical formula C2D6O
Molar mass (M) 52,11 g/mol
Density (D) 0,89 g/cm³
Boiling point (bp) 78 °C
Flash point (flp) 12 °C
Melting point (mp) -114 °C
ADR 3 II
WGK 1
CAS No. 1516-08-1
EG-Nr. 216-162-2
UN-Nr. 1170

For nuclear magnetic resonance spectroscopy.

246,20 €/VE 

Excl. btw | 5 ml Per VE

Bestelnr. CP93.1

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Vanaf 6 VE 233,89 €/VE
Vanaf 24 VE 221,58 €/VE
Ethanol D6
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CP93.1 5 ml glass

246,20 €

CP93.2 1 ml glass

77,30 €

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Downloads / MSDS


Algemene informatie

NMR Spectroscopy

Deuterated compounds are mainly used in NMR spectroscopy to characterise organic structures. This has the advantage of virtually eliminating solvent signals. In addition, acidic protons can be exchanged for deuterium to make it easier to assign the signals.

Toepassingsvoorbeelden:

  • Routine tasks such as structure determination and identity verification in research and development laboratories
  • Elucidation of reaction mechanisms and metabolisms
  • For GC-MS or LC-MS as internal standards
Eigenschappen:
  • High degree of deuteration
  • High purity of the starting compound
  • Defined water content
  • Filled under protective gas (nitrogen), except for compounds containing TMS


NMR Chemical Shifts of Common Solvents as Trace Impurities

These tables present the NMR shifts of commonly used solvents and impurities in organic synthesis and workup protocols measured in the 7 most frequently used deuterated solvents.

To simplify the identification of these solvents in NMR spectra and facilitate their adoption into chemical processes, we have compiled 1H and 13C NMR data for common laboratory solvents.


1H NMR Chemical Impurity Shifts Table

Proton Mult. CDCl3 (CD3)2CO (CD3)2SO C6D6 CD3CN CD3OD D2O
Solvent residual peak

7.26 2.05 2.50 7.16 1.94 3.31 4.79
H2O

s 1.56 2.84 3.33 0.40 2.13 4.87

Acetic acid CH3 s 2.10 1.96 1.91 1.55 1.96 1.99 2.08
Acetone CH3 s 2.17 2.09 2.09 1.55 2.08 2.15 2.22
Acetonitrile CH3 s 2.10 2.05 2.07 1,55 1.96 2.03 2.06
Benzene CH s 7.36 7.36 7.36 7.15 7.37 7.33

Benzyl alcohol CH
CH
CH2
OH
m
m
d, 5.9
t, 5.9
7.28-7.38
7.28-7.38
4.71
1.64
7.29-7.37
7.20-7.25
4.63
4.16
7.28-7.36
7.20-7.25
4.49
5.16

7.30-7.37
7.23-7.29
4.57
3.14
7.30-7.36
7.22-7.26
4.59, s
7.37-7.47
7.37-7.47
4.65, s
tert-Butanol CH3
OH
s
s
1.27
1.18
3.22
1.11
4.18
1.05
1.55
1.17
2.39
1.22
1.25
2-Butanone (MEK) CH3CO
CH2
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
tert-Butyl methyl ether
(MTBE)
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
Chlorobenzene CH m 7.22-7.36 7.31-7.42 7.32-7.45

7.29-7.41 7.25-7.37 7.33-7.46
Chloroform CH s 7.26 8.02 8.32 6.15 7.58 7.90

Cyclohexane CH2 s 1.43 1.43 1.40 1.40 1.44 1.45

Cyclopentyl methyl ether
(CPME)
CH
OCH3
CH2
m
s
m
3.78-3.82
3.28
1.50-1.74
3.73-3.77
3.19
1.44-1.72
3.71-3.76
3.15
1.42-1.67

3.74-3.78
3.19
1.48-1.70
3.80-3.85
3.26
1.50-1.77
3.94-3.99
3.30
1.51-1.86
1,2-Dichloroethane CH2 s 3.73 3.87 3.90 2.90 3.81 3.78

Dichloromethane CH2 s 5.30 5.63 5.76 4.27 5.44 5.49

Diethyl ether CH3
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
1,2-Dimethoxyethane 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
Dimethylacetamide 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
2.54
2.05
1.97
2.96
2.83
2.07
3.30
2.92
2.08
3.06
2.90
Dimethylformamide 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 CH3 s 2.62 2.52 2.54 1.68 2.50 2.65 2.71
Dioxane CH2 s 3.71 3.59 3.57 3.35 3.60 3.66 3.75
Ethanol CH3
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
Ethylene glycol CH s 3.67 3.28 3.34 3.41 3.51 3.59 3.65
“Grease” CH3
CH2
m
brs
0.86
1.26
0.87
1.29

0.92
1.36
0.86
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

Methanol CH3
OH
s
s
3.49
1.09
3.31
3.12
3.16
4.01
3.07
3.28
2.16
3.34
3.34
Nitromethane CH3 s 4.33 4.43 4.42 2.94 4.31 4.34 4.40
n-Pentane CH3
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-Propanol CH
CH3
OH
septd, 6.1, 4.3
d, 6.1
d, 4.3
4.03, sept (6.1)
1.21
3.84-3.95, m
1.10
3.39
3.77
1.04
4.34

3-89
1.09
2.51
3.92, sept (6.1)
1.15
4.02, sept (6.2)
1.18
Pyridine CH (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 grease CH3 s 0.07 0.13

0.29 0.08 0.10

Tetrahydrofuran 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
Toluene CH3
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

Triethylamine 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
Xylenes

o-Xylene CH
CH3
m
s
7.08-7.14
2.26
7.03-7.12
2.23
7.04-7.14
2.21

7.05-7.15
2.25
7.01-7.10
2.24

m-Xylene CH (5)
CH (2,4,6)
CH3
t, 7.5
m
s
7.15
6.96-7.00
2.32
7.15
6.94-6.99
2.27
7.13
6.95-6.99
2.26

7.13
6.96-7.01
2.28
7.08
6.92-6.97
2.27
7.24
7.07-7.14
2.31
p-Xylene CH
CH3
s
s
7.06
2.31
7.05
2.26
7.05
2.24

7.06
2.27
7.02
2.26
7.18
2.30

13C NMR Chemical Impurity Shifts Table

Carbon CDCl3 (CD3)2CO (CD3)2SO C6D6 CD3CN CD3OD D2O
Solvent residual peak

77.16 ±0.06 29.84 ±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 acid CO
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
Acetone CO
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
Acetonitrile CN
CH3
116.43
1.89
117.60
1.12
117.91
1.03
116.20
0.20
118.26
1.79
118.06
0.85
119.68
1.47
Benzene CH 128.37 129.15 128.30 128.62 129.32 129.34

Benzyl alcohol C (1)
CH (3,5)
CH (4)
CH (2,6)
CH2
140.98
128.54
127.61
126.98
65.31
143.52
128.92
127.55
127.35
64.68
142.44
127.92
126.50
126.31
62.82

143.17
129.26
127.97
127.69
64.76
142.74
129.37
128.28
128.01
65.28
140.84
129.34
128.43
128.06
64.51
tert-Butanol C
CH3
69.15
313.25
68.13
30.72
66.88
30.88
68.19
30.47
68.74
30.68
69.40
30.91
70.36
30.29
2-Butanone (MEK) CH3CO
CO
CH2
CH2CH3
29.49
209.56
36.89
7.86
29.30
208.30
36.75
8.03
29.26
208.70
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
tert-Butyl methyl ether
(MTBE)
OCH3
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
Chlorobenzene C (1)
CH (3,5)
CH (2,6)
CH (4)
134.29
129.71
128.62
126.43
134.63
130.94
129.30
127.65
133.00
130.20
128.30
126.92

134.74
131.10
129.45
127.83
135.31
131.00
129.56
127.73

Chloroform CH 77.36 79.19 79.16 77.79 79.17 79.44

Cyclohexane CH2 26.94 27.51 26.33 27.23 27.63 27.96

Cyclopentyl methyl ether
(CPME)
CH
CH3
CH2 (2,5)
CH2 (3,4)
83.03
54.30
31.97
23.55
83.35
56.18
32.51
24.14
81.92
55.47
31.35
23.05

83.62
56.38
32.63
24.28
84.47
56.55
32.85
24.45
84.40
56.04
31.87
23.61
1,2-Dichloroethane CH2 43.50 45.25 45.02 43.59 45.54 45.11

Dichloromethane CH2 53.52 54.95 54.84 53.46 55.32 54.78

Diethyl ether CH3
CH2
15.20
65.91
15.75
66.12
15.12
62.05
15.46
65.94
15.63
66.32
15.46
66.88
14.77
66.42
1,2-Dimethoxyethane 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
Dimethylacetamide CH3
CO
NCH3
NCH3
21.53
171.07
35.28
38.13
21.51
170.61
34.89
37.92
21.29
169.54
37.38
34.42
21.16
169.95
34.67
37.03
21.76
171.31
35.17
38.26
21.32
173.32
35.50
38.43
21.09
174.57
35.03
38.76
Dimethylformamide C
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 CH3 40.76 41.23 40.45 40.03 41.31 40.45 39.39
Dioxane CH2 67.14 67.60 66.36 67.16 67.72 68.11 67.19
Ethanol CH3
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 acetate CH3CO
CO
CH2
CH2
21.04
171.36
60.49
14.19
20.83
170.96
60.56
14.50
20.68
170.31
59.74
14.40
20.56
170.44
60.21
14.19
21.16
171.68
60.98
14.54
20.88
172.89
61.50
14.49
21.15
175.26
62.32
13.92
Ethylene glycol CH2 63.79 64.26 62.76 64.34 64.22 64.30 63.17
“Grease” CH2 29.76 30.73 29.20 30.21 30.86 31.29

n-Hexane CH3
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

Methanol CH3 50.41 49.77 48.59 49.97 49.90 49.86 49.50
Nitromethane CH3 62.50 53.21 63.28 61.16 63.66 63.08 63.22
n-Pentane CH3
CH2 (2)
CH2 (3)
14.08
22.38
34.16
14.29
22.98
34.83
13.28
21.70
33.48
14.25
22.81
34.45
14.37
23.08
34.89
14.39
23.38
35.30

2-Propanol CH3
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
Pyridine CH (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
123.28
150.76
127.76
136.89
150.07
125.53
138.35
149.18
125.12
138.27
Silicone grease CH3 1.04 1.40

1.38

2.10

Tetrahydrofuran CH2
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
Toluene CH3
CH (i)
CH (o)
CH (m)
CH (p)
21.46
137.89
129.07
128.26
125.33
21.46
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
125.68
21.50
138.90
129.94
129.23
126.28
21.50
138.85
129.91
129.20
126.29

Triethylamine CH3
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
Xylenes

o-Xylene C (1,2)
CH (3,6)
CH (4,5)
CH3
136.49
129.59
125.79
19.71
137.03
130.28
126.58
19.68
135.91
129.29
125.61
19.24

137.51
130.46
126.78
19.79
137.37
130.47
126.81
19.77

m-Xylene C (1,3)
CH (2)
CH (5)
CH (4,6)
CH3
137.78
129.91
128.15
126.04
21.33
138.34
130.52
128.93
126.78
21.32
137.07
129.51
127.98
125.83
20.83

138.80
130.71
129.16
126.95
21.40
138.79
130.70
129.13
126.99
21.42

p-Xylene C (1,4)
CH (2,3,5,6)
CH3
134.67
128.92
20.94
135.27
129.65
20.94
134.03
128.69
20.49

135.68
129.85
21.00
135.71
129.84
21.02


References

1. Gottlieb, H. E.; Kotlyar, V.; Nudelman, A.; J.Org.Chem., 1997, 62, 7512.2. Babij, N. R.; McCusker, E. O.; Whiteker, G. T.; Canturk, B.; Choy, N.; Creemer, L. C.; Amicis, C. V. D.; Hewlett, N. M.; Johnson, P. L.; Knobelsdorf, J. A.; Li, F.; Lorsbach, B. A.; Nugent, B. M.; Ryan, S. J.; Smith, M. R.; Yang, Q. Org. Process Res. Dev. 2016, 20, 661– 667.Please note that the values given in the tables are temperature- and partly concentration-dependent and therefore represent average values only.


Analysecertificaten

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De volgende analysecertificaten werden gevonden:

Guarantee analysis

Deuterising degree≥99 %
Water (KF, H2O+D2O)≤1,0 %
Assay (GC)≥99.0 %