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Ethyl 3-(N,N-dimethylamino)acrylate |
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ID: API-42817 CAS:924-99-2 Supplier:APIchem SMILES:O(CC)C(=O)/C=C\N(C)C ChemMol.com FORMULA: C7H13NO2
MASS: 143.1836
EXACT MASS: 143.0946287
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
N 3 3.0000 1.7320 0.0000
C 4 2.6458 2.0000 1.0000 0.0000
C 5 4.0001 2.6458 1.0001 1.7321 0.0000
C 6 2.6458 1.0000 1.0000 1.7320 1.7321 0.0000
C 7 1.0000 2.0000 3.6055 3.4641 4.5826 3.0000
C 8 1.7321 1.7320 1.7320 1.0000 2.6458 2.0000
C 9 1.7320 3.0000 4.5826 4.3589 5.5678 4.0000
C 10 1.0001 1.0000 2.0000 1.7320 3.0000 1.7320
H 11 3.1409 2.6200 1.4158 0.6201 1.8397 2.2901
H 12 3.2567 1.5678 1.1766 2.1114 1.5201 0.6200
H 13 2.6009 0.8743 1.6199 2.2900 2.2901 0.6200
H 14 2.0404 0.5572 1.1766 1.5200 2.1115 0.6200
H 15 4.0479 2.9083 1.1767 1.5201 0.6200 2.1115
H 16 4.6201 3.2380 1.6200 2.2901 0.6200 2.2901
H 17 4.0478 2.5121 1.1766 2.1114 0.6200 1.5201
H 18 1.0812 1.4332 3.1101 3.1021 4.0630 2.4267
H 19 1.5967 2.1944 3.8981 3.8917 4.8385 3.1671
H 20 1.8397 2.2901 2.2901 1.4158 3.1408 2.6200
H 21 2.1114 3.0634 4.7390 4.6402 5.6973 4.0478
H 22 2.2900 3.6200 5.1927 4.9339 6.1810 4.6200
H 23 1.5200 3.0634 4.5067 4.1517 5.5055 4.0477
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.6458 0.0000
C 9 1.0000 3.4641 0.0000
C 10 1.7321 1.0000 2.6458 0.0000
H 11 4.0131 1.4158 4.8708 2.2901 0.0000
H 12 3.5505 2.5558 4.5475 2.3520 2.5889 0.0000
H 13 2.7431 2.3716 3.7289 1.8397 2.8736 0.8768
H 14 2.4825 1.4956 3.4769 1.1121 2.1343 1.2399
H 15 4.7391 2.5121 5.6973 3.0634 1.4245 2.0379
H 16 5.1928 3.2380 6.1810 3.6200 2.2901 1.9721
H 17 4.5068 2.9083 5.5055 3.0634 2.3470 1.1121
H 18 0.6200 2.4059 1.5968 1.4155 3.6870 2.9559
H 19 0.6199 3.1512 1.0812 2.1829 4.4691 3.6570
H 20 2.8292 0.6200 3.5191 1.4158 1.6200 3.1721
H 21 1.1766 3.8121 0.6200 2.9083 5.1887 4.5475
H 22 1.6199 4.0130 0.6200 3.2380 5.4271 5.1662
H 23 1.1766 3.1995 0.6200 2.5121 4.6147 4.6312
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 2.7145 2.3521 0.0000
H 16 2.8059 2.7145 0.8768 0.0000
H 17 1.9721 2.0379 1.2399 0.8768 0.0000
H 18 2.1323 1.9516 4.2696 4.6637 3.9441 0.0000
H 19 2.7987 2.7306 5.0623 5.4322 4.6867 0.7971
H 20 2.9788 2.1060 2.9171 3.7058 3.4624 2.7169
H 21 3.6910 3.5858 5.8895 6.2979 5.5678 1.6344
H 22 4.3433 4.0948 6.2979 6.7954 6.1249 2.2128
H 23 3.8671 3.4769 5.5678 6.1249 5.5127 1.7880
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 3.3946 0.0000
H 21 0.8924 3.9474 0.0000
H 22 1.6309 4.0130 0.8768 0.0000
H 23 1.5200 3.1552 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4618100317
O 2 -0.2455796489
N 3 -0.3415801596
C 4 -0.0017121418
C 5 -0.0001434182
C 6 -0.0001434182
C 7 0.0899673641
C 8 0.0361132892
C 9 -0.0305778495
C 10 0.3331187018
H 11 0.0781963196
H 12 0.0427370912
H 13 0.0427370912
H 14 0.0427370912
H 15 0.0427370912
H 16 0.0427370912
H 17 0.0427370912
H 18 0.0694560314
H 19 0.0694560314
H 20 0.0701351150
H 21 0.0262270894
H 22 0.0262270894
H 23 0.0262270894
BOND ANGLES
10 1 7 C2 O3 C3 120.001
1 7 9 O3 C3 C3 119.999
1 7 18 O3 C3 HC 79.993
1 7 19 O3 C3 HC 160.002
7 1 10 C3 O3 C2 120.001
5 3 4 C3 Npl C2 119.998
3 4 8 Npl C2 C2 120.001
3 4 11 Npl C2 HC 119.997
6 3 4 C3 Npl C2 120.001
3 4 8 Npl C2 C2 120.001
3 4 11 Npl C2 HC 119.997
4 3 5 C2 Npl C3 119.998
3 5 15 Npl C3 HC 90.004
3 5 16 Npl C3 HC 179.974
3 5 17 Npl C3 HC 89.996
6 3 5 C3 Npl C3 120.001
3 5 15 Npl C3 HC 90.004
3 5 16 Npl C3 HC 179.974
3 5 17 Npl C3 HC 89.996
4 3 6 C2 Npl C3 120.001
3 6 12 Npl C3 HC 89.999
3 6 13 Npl C3 HC 179.974
3 6 14 Npl C3 HC 90.001
5 3 6 C3 Npl C3 120.001
3 6 12 Npl C3 HC 89.999
3 6 13 Npl C3 HC 179.974
3 6 14 Npl C3 HC 90.001
11 4 8 HC C2 C2 120.002
4 8 10 C2 C2 C2 119.999
4 8 20 C2 C2 HC 120.001
8 4 11 C2 C2 HC 120.002
16 5 15 HC C3 HC 90.000
17 5 15 HC C3 HC 179.974
15 5 16 HC C3 HC 90.000
17 5 16 HC C3 HC 90.000
15 5 17 HC C3 HC 179.974
16 5 17 HC C3 HC 90.000
13 6 12 HC C3 HC 90.000
14 6 12 HC C3 HC 179.974
12 6 13 HC C3 HC 90.000
14 6 13 HC C3 HC 90.000
12 6 14 HC C3 HC 179.974
13 6 14 HC C3 HC 90.000
18 7 9 HC C3 C3 160.009
7 9 21 C3 C3 HC 90.001
7 9 22 C3 C3 HC 179.974
7 9 23 C3 C3 HC 89.999
19 7 9 HC C3 C3 80.000
7 9 21 C3 C3 HC 90.001
7 9 22 C3 C3 HC 179.974
7 9 23 C3 C3 HC 89.999
9 7 18 C3 C3 HC 160.009
19 7 18 HC C3 HC 80.009
9 7 19 C3 C3 HC 80.000
18 7 19 HC C3 HC 80.009
20 8 10 HC C2 C2 120.001
10 8 20 C2 C2 HC 120.001
22 9 21 HC C3 HC 90.000
23 9 21 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
23 9 22 HC C3 HC 90.000
21 9 23 HC C3 HC 179.974
22 9 23 HC C3 HC 90.000
TORSION ANGLES
10 1 7 9 179.974
10 1 7 18 0.026
10 1 7 19 0.026
7 1 10 2 0.026
7 1 10 8 179.974
5 3 4 8 179.974
5 3 4 11 0.026
6 3 4 8 0.026
6 3 4 11 179.974
4 3 5 15 0.026
4 3 5 16 179.974
4 3 5 17 179.974
6 3 5 15 179.974
6 3 5 16 0.026
6 3 5 17 0.026
4 3 6 12 179.974
4 3 6 13 179.974
4 3 6 14 0.026
5 3 6 12 0.026
5 3 6 13 0.026
5 3 6 14 179.974
3 4 8 10 0.026
3 4 8 20 179.974
11 4 8 10 179.974
11 4 8 20 0.026
1 7 9 21 179.974
1 7 9 22 0.026
1 7 9 23 0.026
18 7 9 21 0.026
18 7 9 22 179.974
18 7 9 23 179.974
19 7 9 21 0.026
19 7 9 22 179.974
19 7 9 23 179.974
4 8 10 1 179.974
4 8 10 2 0.026
20 8 10 1 0.026
20 8 10 2 179.974
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