Technical Data Sheet
Acetone D6
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
For nuclear magnetic resonance spectroscopy.
€192.45/Pack Qty.
excl. VAT. | 7.5 ml per Pack Qty.
Art. No. 1K3E.1
- Subtotal: 0.00
Art. No. | Pack Qty. | Pack. | Packaging | Price | Quantity | |
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1K3E.1 | 7.5 ml | glass ampoule | 10 x 0,75 ml in ampoules |
€192.45 |
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Downloads / MSDS
General information
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
- High degree of deuteration
- High purity of the starting compound
- Defined water content
- Filled under protective gas (nitrogen), except for compounds containing TMS
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.
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 |
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
Guarantee analysis
Deuterising degree | ≥99.95 % |
Water (KF, H2O+D2O) | ≤0.02 % |