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3-Dimethylaminoacrolein |
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ID: API-42833 CAS:927-63-9 Supplier:APIchem SMILES:O=C/C=C/N(C)C ChemMol.com FORMULA: C5H9NO
MASS: 99.1311
EXACT MASS: 99.0684139
INTERATOMIC DISTANCES
O 1 N 2 C 3 C 4 C 5 C 6
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O 1 0.0000
N 2 3.4641 0.0000
C 3 4.3589 1.0000 0.0000
C 4 3.6055 1.0000 1.7320 0.0000
C 5 2.6458 1.0000 1.7320 1.7320 0.0000
C 6 1.7320 1.7321 2.6458 2.0000 1.0001 0.0000
C 7 1.0000 2.6458 3.4641 3.0000 1.7321 1.0000
H 8 4.6402 1.1766 0.6200 1.5200 2.1114 2.9083
H 9 4.9339 1.6199 0.6200 2.2900 2.2900 3.2380
H 10 4.1517 1.1766 0.6200 2.1114 1.5200 2.5121
H 11 3.0148 1.1766 2.1114 0.6200 1.5200 1.4956
H 12 3.8242 1.6200 2.2901 0.6200 2.2901 2.3716
H 13 4.2047 1.1766 1.5200 0.6200 2.1114 2.5559
H 14 2.8292 1.4158 1.8396 2.2901 0.6200 1.4158
H 15 1.8396 1.8397 2.8292 1.7733 1.4158 0.6200
H 16 1.4158 2.8292 3.5191 3.3533 1.8397 1.4158
C 7 H 8 H 9 H 10 H 11 H 12
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C 7 0.0000
H 8 3.8121 0.0000
H 9 4.0130 0.8768 0.0000
H 10 3.1995 1.2399 0.8768 0.0000
H 11 2.4825 2.0379 2.7144 2.3520 0.0000
H 12 3.3533 1.9721 2.8059 2.7145 0.8768 0.0000
H 13 3.5505 1.1121 1.9721 2.0379 1.2400 0.8768
H 14 1.8397 2.3470 2.2900 1.4244 2.1342 2.8736
H 15 1.4158 2.9660 3.4457 2.8250 1.1752 2.0000
H 16 0.6200 3.9474 4.0130 3.1552 2.8995 3.7759
H 13 H 14 H 15 H 16
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H 13 0.0000
H 14 2.5889 0.0000
H 15 2.3826 1.9436 0.0000
H 16 3.8536 1.7321 1.9436 0.0000
ATOMIC CHARGES
O 1 -0.2962776215
N 2 -0.3416772229
C 3 -0.0001448275
C 4 -0.0001448275
C 5 -0.0054750187
C 6 -0.0087912864
C 7 0.1442743291
H 8 0.0427370857
H 9 0.0427370857
H 10 0.0427370857
H 11 0.0427370857
H 12 0.0427370857
H 13 0.0427370857
H 14 0.0780719093
H 15 0.0661856646
H 16 0.1075563873
BOND ANGLES
4 2 3 C3 Npl C3 120.001
2 3 8 Npl C3 HC 90.001
2 3 9 Npl C3 HC 179.974
2 3 10 Npl C3 HC 89.999
5 2 3 C2 Npl C3 119.999
2 3 8 Npl C3 HC 90.001
2 3 9 Npl C3 HC 179.974
2 3 10 Npl C3 HC 89.999
3 2 4 C3 Npl C3 120.001
2 4 11 Npl C3 HC 90.000
2 4 12 Npl C3 HC 179.974
2 4 13 Npl C3 HC 90.000
5 2 4 C2 Npl C3 120.001
2 4 11 Npl C3 HC 90.000
2 4 12 Npl C3 HC 179.974
2 4 13 Npl C3 HC 90.000
3 2 5 C3 Npl C2 119.999
2 5 6 Npl C2 C2 120.001
2 5 14 Npl C2 HC 120.001
4 2 5 C3 Npl C2 120.001
2 5 6 Npl C2 C2 120.001
2 5 14 Npl C2 HC 120.001
9 3 8 HC C3 HC 90.000
10 3 8 HC C3 HC 179.974
8 3 9 HC C3 HC 90.000
10 3 9 HC C3 HC 90.000
8 3 10 HC C3 HC 179.974
9 3 10 HC C3 HC 90.000
12 4 11 HC C3 HC 90.000
13 4 11 HC C3 HC 179.974
11 4 12 HC C3 HC 90.000
13 4 12 HC C3 HC 90.000
11 4 13 HC C3 HC 179.974
12 4 13 HC C3 HC 90.000
14 5 6 HC C2 C2 119.998
5 6 7 C2 C2 C2 120.001
5 6 15 C2 C2 HC 119.998
6 5 14 C2 C2 HC 119.998
15 6 7 HC C2 C2 120.001
6 7 16 C2 C2 HC 120.001
7 6 15 C2 C2 HC 120.001
TORSION ANGLES
4 2 3 8 0.026
4 2 3 9 179.974
4 2 3 10 179.974
5 2 3 8 179.974
5 2 3 9 0.026
5 2 3 10 0.026
3 2 4 11 179.974
3 2 4 12 180.000
3 2 4 13 0.026
5 2 4 11 0.026
5 2 4 12 180.000
5 2 4 13 179.974
3 2 5 6 179.974
3 2 5 14 0.026
4 2 5 6 0.026
4 2 5 14 179.974
2 5 6 7 179.974
2 5 6 15 0.026
14 5 6 7 0.026
14 5 6 15 179.974
5 6 7 1 179.974
5 6 7 16 0.026
15 6 7 1 0.026
15 6 7 16 179.974
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