Jump to content Jump to navigation menu

Technical Data Sheet
6672_AE56

Acetone D6, 10 ml, glass, 10 ml
99,8 Atom%D
Icon_EVE-EUD Please consider that this product might be liable to some legal sanctions as for example to obtain an end user declaration or the prohibition of some applications. For details please do contact your counterpart in our sales department!
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.
Danger
H225-H319-H336-EUH066
i highly flammable liquid and vapour, causes serious eye irritation, may cause drowsiness or dizziness
P210 P305+P351+P338 P403+P233
i keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking, IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing, store in a well-ventilated place. Keep container tightly closed
Related products
Pack Qty.
Pack.
Packaging
Hexadeuteroacetone
Empirical formula C3D6O
Molar mass (M) 63,13 g/mol
Density (D) 0,88 g/cm³
Boiling point (bp) 56,2 °C
Flash point (flp) -17 °C
Melting point (mp) -95,4 °C
ADR 3 II
WGK 1
CAS No. 666-52-4
EG-Nr. 211-563-9
UN-Nr. 1090

Packaging for AE51.3: 10 x 0,75 ml in ampoules
For nuclear magnetic resonance spectroscopy.

€82.70/Pack Qty. 

excl. VAT. | 10 ml per Pack Qty.

Art. No. AE51.1

In stock
Delivery fast, simple and reliable!
from 6 Pack Qty. €78.56/Pack Qty.
from 24 Pack Qty. €74.43/Pack Qty.

Fits to / Accessories

EP54-1
NMR tubes Economic
Art. No. EP54.1
€657.00  /  250  unit(s) 
HX58
NMR tube ROTILABO®
Art. No. HX58.1
€108.70  /  50  unit(s) 
EP55-1
NMR tubes Scientific
Art. No. EP55.1
€90.45  /  5  unit(s) 
Acetone D6
Selected quantity:   0
  1. Subtotal:  0.00
Art. No. Pack Qty. Pack. Packaging Price Quantity
AE51.1 10 ml glass 10 ml

€82.70

AE51.2 50 ml glass 50 ml

€317.15

AE51.3 7.5 ml glass ampoule 10 x 0,75 ml in ampoules

€84.85

AE51.4 10 ml septum bottle 10 ml

€83.75

AE51.5 25 ml glass 25 ml

€181.70

In stock
Available
In procurement
No longer available
Delivery date currently unknown
Selected quantity:   0
  1. Subtotal:  0.00

Downloads / MSDS

Specification / German
Specification / English
Specification / French
Security datasheet
Bulgaria / Bulgarian
Security datasheet
Czech Republic / Czech
Security datasheet
Denmark / Danish
Security datasheet
Austria / German
Security datasheet
Belgium / German
Security datasheet
Switzerland / German
Security datasheet
Germany / German
Security datasheet
Cyprus / Greek
Security datasheet
Greece / Greek
Security datasheet
Australia / English
Security datasheet
United Kingdom / English
Security datasheet
Ireland / English
Security datasheet
Malta / English
Security datasheet
Spain / Spanish
Security datasheet
Estonia / Estonian
Security datasheet
Finland / Finnish
Security datasheet
Belgium / French
Security datasheet
Switzerland / French
Security datasheet
France / French
Security datasheet
Luxembourg / French
Security datasheet
Croatia / Croatian
Security datasheet
Hungary / Hungarian
Security datasheet
Switzerland / Italian
Security datasheet
Italy / Italian
Security datasheet
Lithuania / Lithuanian
Security datasheet
Latvia / Latvian
Security datasheet
Belgium / Dutch
Security datasheet
Netherlands / Dutch
Security datasheet
Norway / Norwegian
Security datasheet
Poland / Polish
Security datasheet
Portugal / Brazilian Portuguese
Security datasheet
Romania / Romanian
Security datasheet
Russian Federation / Russian
Security datasheet
Slovakia / Slovak
Security datasheet
Slovenia / Slovenian
Security datasheet
Serbia / Serbian
Security datasheet
Sweden / Swedish

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
  • 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.


Certificates of Analysis

You can search for and download your certificate of analysis for the selected product here. Please provide your batch number.
The following analysis certificates have been found:

Guarantee analysis

Deuterising degree≥99,8 %
Water (KF, H2O+D2O)≤0,03 %
Assay (GC)≥99.0 %