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Benzene D6, 10 ml, septum bottle

99,5 Atom%D
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Examples of effect: Flammable; liquids form compounds with the air which can become explosive; produce flammable gases with water or can self-combust. Safety: Keep away from open flames and sources of heat; close containers tightly; store in a fire-safe manner.
Examples of effect: Lead to damage to heath, cause irritation to eyes, skin or respiratory organs. Are fatal in larger quantities. Safety: As previously stated, in the event of skin irritation or contact with eyes, rinse with water or a suitable medium.
Examples of effect: Have an allergenic effect, carcinogenic, mutagenic, toxic to reproduction and cause developmental toxicity (reprotoxic) or damage to organs Safety: You must be well-informed before starting work with these substances; wear protective clothing and gloves, eye protection and mask or breathing protection.
Danger
H225-H304-H315-H319-H340-H350i-H372
i highly flammable liquid and vapour, may be fatal if swallowed and enters airways, causes skin irritation, causes serious eye irritation, may cause genetic defects (if exposed), may cause cancer by inhalation, causes damage to organs through prolonged or repeated exposure
P210 P280 P301+P330+P331 P302+P352 P305+P351+P338 P308+P313
i keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking, wear protective gloves/eye protection, IF SWALLOWED: rinse mouth. Do NOT induce vomiting, IF ON SKIN: Wash with plenty of soap and water, IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing, IF exposed or concerned: Get medical advice/attention
Pack Qty.
Pack.
Cyclohexatriene deuterated
Empirical formula C6D6
Molar mass (M) 84,16 g/mol
Density (D) 0,876 g/cm³
Boiling point (bp) 80,09 °C
Flash point (flp) -11 °C
Melting point (mp) 5,49 °C
ADR 3 II
WGK 3
CAS No. 1076-43-3
EG-Nr. 214-061-8
UN-Nr. 1114

For nuclear magnetic resonance spectroscopy.

€72.60 /Pack Qty.

€61.65/Pack Qty.  Campaign price!

excl. VAT. | 10 ml per Pack Qty.

Art. No. AE53.3

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Benzene D6
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AE53.1 10 ml glass
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AE53.2 50 ml glass
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AE53.3 10 ml septum bottle
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AE53.4 25 ml glass
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AE53.5 100 ml glass
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Downloads / MSDS


General information

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.

Application examples:

  • 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
Properties:
  • High degree of deuteration
  • Defined water content
  • Extremely cost effective


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.


Certificates of Analysis

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The following analysis certificates have been found:

Guarantee analysis

Deuterising degree≥99,5 %
Water (KF, H2O+D2O)≤0,03 %