|
2-(Diethylamino)-ethyl acrylate |
|
|
|
ID: API-45713 CAS:2426-54-2 Supplier:APIchem SMILES:O(CCN(CC)CC)C(=O)C=C ChemMol.com FORMULA: C9H17NO2
MASS: 171.2368
EXACT MASS: 171.1259288
INTERATOMIC DISTANCES
O 1 O 2 N 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 1.7321 0.0000
N 3 2.6458 3.6056 0.0000
C 4 1.7320 3.0000 1.0001 0.0000
C 5 3.4641 4.5826 1.0000 1.7321 0.0000
C 6 3.0000 3.4642 1.0000 1.7321 1.7320 0.0000
C 7 1.0000 2.0000 1.7321 1.0000 2.6458 2.0000
C 8 4.0000 4.3590 1.7320 2.6458 2.0000 1.0000
C 9 4.3589 5.2915 1.7320 2.6458 1.0000 2.0000
C 10 1.0001 1.0000 3.4642 2.6458 4.3590 3.6056
C 11 1.7321 1.7320 4.3590 3.4641 5.1962 4.5826
C 12 2.6458 2.0000 5.1962 4.3589 6.0828 5.2915
H 13 1.4156 2.9562 1.5968 0.6200 2.1829 2.3452
H 14 2.1828 3.5889 1.0813 0.6200 1.4157 2.0296
H 15 3.1671 3.3039 1.5967 2.1829 2.3451 0.6200
H 16 2.4267 2.8556 1.0812 1.4155 2.0295 0.6200
H 17 3.1021 4.3998 1.0812 1.4156 0.6201 2.0296
H 18 3.8917 5.1246 1.5967 2.1829 0.6200 2.3451
H 19 1.5967 2.1944 1.4156 1.0812 2.4060 1.4333
H 20 1.0812 1.4333 2.1829 1.5967 3.1512 2.1944
H 21 4.6402 5.7167 2.1114 2.9083 1.1766 2.5557
H 22 4.9339 5.7745 2.2900 3.2380 1.6199 2.3715
H 23 4.1517 4.9081 1.5200 2.5121 1.1766 1.4955
H 24 4.0478 4.6403 1.5200 2.5121 1.4956 1.1766
H 25 4.6200 4.9340 2.2900 3.2380 2.3716 1.6199
H 26 4.0477 4.1518 2.1114 2.9083 2.5558 1.1766
H 27 1.8397 2.2901 4.4727 3.5191 5.2331 4.8213
H 28 2.8292 1.7732 5.2331 4.4726 6.1648 5.2101
H 29 3.1408 2.6199 5.7415 4.8707 6.6018 5.8809
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.0000 0.0000
C 9 3.4641 1.7320 0.0000
C 10 1.7321 4.5826 5.1962 0.0000
C 11 2.6458 5.5678 6.0828 1.0000 0.0000
C 12 3.4641 6.2450 6.9282 1.7320 1.0000 0.0000
H 13 1.0813 3.2657 3.1512 2.4060 3.1022 4.0507
H 14 1.5967 2.8114 2.4060 3.1512 3.8917 4.8281
H 15 2.1943 1.0813 2.5068 3.6167 4.6148 5.2293
H 16 1.4332 1.5968 2.5068 2.9899 3.9716 4.6716
H 17 2.4059 2.5069 1.5968 4.0507 4.8211 5.7469
H 18 3.1512 2.5069 1.0813 4.8282 5.6148 6.5339
H 19 0.6199 2.4267 3.1022 2.1829 3.1512 3.8917
H 20 0.6199 3.1671 3.8917 1.4156 2.4060 3.1022
H 21 3.8121 2.3520 0.6200 5.5323 6.3723 7.2581
H 22 4.0130 1.8396 0.6200 5.7415 6.6486 7.4715
H 23 3.1995 1.1121 0.6200 4.9156 5.8449 6.6399
H 24 3.0634 0.6200 1.1121 4.7391 5.6973 6.4446
H 25 3.6200 0.6200 1.8397 5.1928 6.1810 6.8428
H 26 3.0634 0.6200 2.3520 4.5068 5.5055 6.1022
H 27 2.8292 5.8194 6.1648 1.4158 0.6200 1.4158
H 28 3.5191 6.1257 6.9559 1.8396 1.4158 0.6200
H 29 4.0130 6.8428 7.4715 2.2900 1.4157 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.7970 0.0000
H 15 2.7657 2.5703 0.0000
H 16 1.9785 1.8728 0.7971 0.0000
H 17 1.7320 0.9350 2.6463 2.1561 0.0000
H 18 2.5291 1.7321 2.9532 2.6463 0.7971 0.0000
H 19 1.4515 1.6888 1.5763 0.8348 2.3121 2.9753
H 20 1.6888 2.2063 2.2153 1.5763 2.9752 3.6917
H 21 3.3355 2.5476 3.0941 3.0131 1.6344 0.8924
H 22 3.7599 3.0232 2.7883 2.9378 2.2128 1.6310
H 23 3.0828 2.4200 1.9400 2.0634 1.7880 1.5201
H 24 3.1165 2.5412 1.5201 1.7880 2.0636 1.9401
H 25 3.8564 3.3548 1.6309 2.2128 2.9379 2.7884
H 26 3.5194 3.1811 0.8924 1.6343 3.0132 3.0941
H 27 3.0690 3.8653 4.9257 4.2290 4.7998 5.5966
H 28 4.2428 4.9904 5.0762 4.5937 5.8839 6.6547
H 29 4.5177 5.3073 5.8364 5.2617 6.2361 7.0291
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 0.7970 0.0000
H 21 3.5240 4.2935 0.0000
H 22 3.6063 4.4026 0.8768 0.0000
H 23 2.7563 3.5531 1.2399 0.8768 0.0000
H 24 2.5566 3.3424 1.7320 1.2732 0.4921 0.0000
H 25 3.0448 3.7773 2.4324 1.7320 1.2732 0.8768
H 26 2.4516 3.1077 2.9720 2.4323 1.7320 1.2399
H 27 3.3946 2.7170 6.3988 6.7523 5.9861 5.8871
H 28 3.8653 3.0690 7.3301 7.4715 6.6187 6.3814
H 29 4.4690 3.6870 7.7784 8.0260 7.2050 7.0254
H 25 H 26 H 27 H 28 H 29
-------------------------------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 6.4384 5.8173 0.0000
H 28 6.7055 5.9241 1.9436 0.0000
H 29 7.4443 6.7127 1.6199 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.4602834355
O 2 -0.2456445219
N 3 -0.2996289072
C 4 0.0331974128
C 5 -0.0038368796
C 6 -0.0038368796
C 7 0.1054259542
C 8 -0.0523576795
C 9 -0.0523576795
C 10 0.3314104116
C 11 0.0154195568
C 12 -0.0919410873
H 13 0.0459821787
H 14 0.0459821787
H 15 0.0423802712
H 16 0.0423802712
H 17 0.0423802712
H 18 0.0423802712
H 19 0.0710366133
H 20 0.0710366133
H 21 0.0242002346
H 22 0.0242002346
H 23 0.0242002346
H 24 0.0242002346
H 25 0.0242002346
H 26 0.0242002346
H 27 0.0682829215
H 28 0.0536953682
H 29 0.0536953682
BOND ANGLES
10 1 7 C2 O3 C3 120.001
1 7 19 O3 C3 HC 160.002
1 7 20 O3 C3 HC 80.000
7 1 10 C3 O3 C2 120.001
1 10 11 O3 C2 C2 120.001
5 3 4 C3 N3 C3 120.001
3 4 7 N3 C3 C3 120.001
3 4 13 N3 C3 HC 159.993
3 4 14 N3 C3 HC 80.003
6 3 4 C3 N3 C3 119.998
3 4 7 N3 C3 C3 120.001
3 4 13 N3 C3 HC 159.993
3 4 14 N3 C3 HC 80.003
4 3 5 C3 N3 C3 120.001
3 5 9 N3 C3 C3 119.999
3 5 17 N3 C3 HC 79.999
3 5 18 N3 C3 HC 159.996
6 3 5 C3 N3 C3 120.001
3 5 9 N3 C3 C3 119.999
3 5 17 N3 C3 HC 79.999
3 5 18 N3 C3 HC 159.996
4 3 6 C3 N3 C3 119.998
3 6 8 N3 C3 C3 120.001
3 6 15 N3 C3 HC 159.996
3 6 16 N3 C3 HC 79.997
5 3 6 C3 N3 C3 120.001
3 6 8 N3 C3 C3 120.001
3 6 15 N3 C3 HC 159.996
3 6 16 N3 C3 HC 79.997
13 4 7 HC C3 C3 80.006
4 7 19 C3 C3 HC 80.000
4 7 20 C3 C3 HC 160.002
14 4 7 HC C3 C3 159.996
4 7 19 C3 C3 HC 80.000
4 7 20 C3 C3 HC 160.002
7 4 13 C3 C3 HC 80.006
14 4 13 HC C3 HC 79.990
7 4 14 C3 C3 HC 159.996
13 4 14 HC C3 HC 79.990
17 5 9 HC C3 C3 160.003
5 9 21 C3 C3 HC 90.001
5 9 22 C3 C3 HC 179.974
5 9 23 C3 C3 HC 89.999
18 5 9 HC C3 C3 80.006
5 9 21 C3 C3 HC 90.001
5 9 22 C3 C3 HC 179.974
5 9 23 C3 C3 HC 89.999
9 5 17 C3 C3 HC 160.003
18 5 17 HC C3 HC 79.997
9 5 18 C3 C3 HC 80.006
17 5 18 HC C3 HC 79.997
15 6 8 HC C3 C3 80.004
6 8 24 C3 C3 HC 90.001
6 8 25 C3 C3 HC 179.974
6 8 26 C3 C3 HC 89.999
16 6 8 HC C3 C3 160.002
6 8 24 C3 C3 HC 90.001
6 8 25 C3 C3 HC 179.974
6 8 26 C3 C3 HC 89.999
8 6 15 C3 C3 HC 80.004
16 6 15 HC C3 HC 79.999
8 6 16 C3 C3 HC 160.002
15 6 16 HC C3 HC 79.999
20 7 19 HC C3 HC 80.002
19 7 20 HC C3 HC 80.002
25 8 24 HC C3 HC 90.000
26 8 24 HC C3 HC 179.974
24 8 25 HC C3 HC 90.000
26 8 25 HC C3 HC 90.000
24 8 26 HC C3 HC 179.974
25 8 26 HC C3 HC 90.000
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
27 11 12 HC C2 C2 120.001
11 12 28 C2 C2 HC 120.001
11 12 29 C2 C2 HC 119.998
12 11 27 C2 C2 HC 120.001
29 12 28 HC C2 HC 120.002
28 12 29 HC C2 HC 120.002
TORSION ANGLES
10 1 7 4 179.974
10 1 7 19 0.026
10 1 7 20 0.026
7 1 10 2 0.026
7 1 10 11 179.974
5 3 4 7 179.974
5 3 4 13 0.026
5 3 4 14 0.026
6 3 4 7 0.026
6 3 4 13 179.974
6 3 4 14 179.974
4 3 5 9 179.974
4 3 5 17 0.026
4 3 5 18 0.026
6 3 5 9 0.026
6 3 5 17 179.974
6 3 5 18 179.974
4 3 6 8 179.974
4 3 6 15 0.026
4 3 6 16 0.026
5 3 6 8 0.026
5 3 6 15 179.974
5 3 6 16 179.974
3 4 7 1 179.974
3 4 7 19 0.026
3 4 7 20 0.026
13 4 7 1 0.026
13 4 7 19 179.974
13 4 7 20 179.974
14 4 7 1 0.026
14 4 7 19 179.974
14 4 7 20 179.974
3 5 9 21 179.974
3 5 9 22 0.026
3 5 9 23 0.026
17 5 9 21 0.026
17 5 9 22 179.974
17 5 9 23 179.974
18 5 9 21 0.026
18 5 9 22 179.974
18 5 9 23 179.974
3 6 8 24 0.026
3 6 8 25 179.974
3 6 8 26 179.974
15 6 8 24 179.974
15 6 8 25 0.026
15 6 8 26 0.026
16 6 8 24 179.974
16 6 8 25 0.026
16 6 8 26 0.026
1 10 11 12 179.974
1 10 11 27 0.026
2 10 11 12 0.026
2 10 11 27 179.974
10 11 12 28 0.026
10 11 12 29 179.974
27 11 12 28 179.974
27 11 12 29 0.026
|