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3'-Acetoxyacetophenone |
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ID: API-45779 CAS:2454-35-5 Supplier:APIchem SMILES:O(c1cc(ccc1)C(=O)C)C(=O)C ChemMol.com FORMULA: C10H10O3
MASS: 178.1846
EXACT MASS: 178.0629942
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 3.6055 0.0000
O 3 1.7320 5.0000 0.0000
C 4 2.6458 1.7321 3.6056 0.0000
C 5 1.7320 2.0000 3.0000 1.0001 0.0000
C 6 1.0000 3.0000 2.0000 1.7321 1.0000 0.0000
C 7 3.0000 2.6458 3.4641 1.0000 1.7321 2.0000
C 8 1.7321 3.6056 1.7321 2.0000 1.7321 1.0001
C 9 2.6458 3.4641 2.6458 1.7320 2.0000 1.7321
C 10 3.4641 1.0001 4.5826 1.0000 1.7321 2.6458
C 11 4.3589 1.7321 5.2915 1.7320 2.6458 3.4641
C 12 1.0000 4.5826 1.0000 3.4641 2.6457 1.7320
C 13 1.7320 5.2915 1.7320 4.3589 3.4641 2.6457
H 14 1.8397 1.7732 3.3533 1.4158 0.6200 1.4158
H 15 3.6200 2.8292 4.0130 1.4157 2.2901 2.6200
H 16 1.8397 4.2101 1.2347 2.6200 2.2901 1.4158
H 17 3.1408 4.0130 2.8292 2.2900 2.6200 2.2901
H 18 4.1517 2.1115 4.9081 1.5200 2.5121 3.1995
H 19 4.9340 2.2901 5.7745 2.2900 3.2380 4.0130
H 20 4.6403 1.5201 5.7166 2.1114 2.9083 3.8121
H 21 1.5200 4.9081 2.1114 4.1517 3.1995 2.5121
H 22 2.2900 5.7744 2.2900 4.9340 4.0130 3.2379
H 23 2.1114 5.7166 1.5200 4.6403 3.8121 2.9083
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 1.0000 1.0000 0.0000
C 10 1.7320 3.0000 2.6457 0.0000
C 11 2.0000 3.6055 3.0000 1.0000 0.0000
C 12 3.6056 2.0000 3.0000 4.3589 5.1962 0.0000
C 13 4.5826 3.0000 4.0000 5.1962 6.0828 1.0000
H 14 2.2901 2.2901 2.6200 1.8397 2.8292 2.8292
H 15 0.6200 2.2900 1.4158 1.8396 1.7732 4.2100
H 16 2.2901 0.6200 1.4158 3.6200 4.2100 1.7733
H 17 1.4158 1.4157 0.6200 3.1407 3.3533 3.3533
H 18 1.4956 3.1879 2.4825 1.1766 0.6200 4.9156
H 19 2.3716 4.0601 3.3533 1.6199 0.6200 5.7415
H 20 2.5558 4.0750 3.5505 1.1766 0.6200 5.5322
H 21 4.5067 3.0634 4.0478 4.9156 5.8449 1.1766
H 22 5.1927 3.6200 4.6200 5.7415 6.6486 1.6199
H 23 4.7390 3.0634 4.0477 5.5322 6.3723 1.1766
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.5191 0.0000
H 15 5.1927 2.8059 0.0000
H 16 2.7431 2.8059 2.8059 0.0000
H 17 4.3433 3.2400 1.6200 1.6199 0.0000
H 18 5.8449 2.8250 1.1752 3.7712 2.7824 0.0000
H 19 6.6486 3.4457 2.0000 4.6468 3.6200 0.8768
H 20 6.3723 2.9659 2.3825 4.6900 3.9390 1.2399
H 21 0.6200 3.1552 5.1259 2.9283 4.4626 5.6652
H 22 0.6200 4.0130 5.8049 3.3533 4.9591 6.4317
H 23 0.6200 3.9474 5.3312 2.6913 4.3107 6.0828
H 19 H 20 H 21 H 22 H 23
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H 19 0.0000
H 20 0.8768 0.0000
H 21 6.4317 6.0828 0.0000
H 22 7.2234 6.9145 0.8768 0.0000
H 23 6.9145 6.7067 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4260043301
O 2 -0.2923543015
O 3 -0.2507343147
C 4 0.0205824172
C 5 -0.0087629317
C 6 0.1322815528
C 7 -0.0510485349
C 8 -0.0191875896
C 9 -0.0576229613
C 10 0.1602272961
C 11 -0.0014084124
C 12 0.3091963263
C 13 0.0336430643
H 14 0.0661198714
H 15 0.0624524141
H 16 0.0654212250
H 17 0.0618900518
H 18 0.0309315271
H 19 0.0309315271
H 20 0.0309315271
H 21 0.0341715253
H 22 0.0341715253
H 23 0.0341715253
BOND ANGLES
12 1 6 C2 O3 Car 120.001
1 6 8 O3 Car Car 120.001
6 1 12 Car O3 C2 120.001
1 12 13 O3 C2 C3 120.001
7 4 5 Car Car Car 120.001
4 5 6 Car Car Car 119.998
4 5 14 Car Car HC 120.000
10 4 5 C2 Car Car 119.998
4 5 6 Car Car Car 119.998
4 5 14 Car Car HC 120.000
5 4 7 Car Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 15 Car Car HC 119.998
10 4 7 C2 Car Car 120.001
4 7 9 Car Car Car 120.001
4 7 15 Car Car HC 119.998
5 4 10 Car Car C2 119.998
4 10 11 Car C2 C3 120.001
7 4 10 Car Car C2 120.001
4 10 11 Car C2 C3 120.001
14 5 6 HC Car Car 120.002
5 6 8 Car Car Car 119.998
6 5 14 Car Car HC 120.002
15 7 9 HC Car Car 120.002
7 9 17 Car Car HC 120.002
9 7 15 Car Car HC 120.002
16 8 9 HC Car Car 120.001
8 9 17 Car Car HC 119.998
9 8 16 Car Car HC 120.001
19 11 18 HC C3 HC 90.000
20 11 18 HC C3 HC 179.974
18 11 19 HC C3 HC 90.000
20 11 19 HC C3 HC 90.000
18 11 20 HC C3 HC 179.974
19 11 20 HC C3 HC 90.000
22 13 21 HC C3 HC 90.000
23 13 21 HC C3 HC 179.974
21 13 22 HC C3 HC 90.000
23 13 22 HC C3 HC 90.000
21 13 23 HC C3 HC 179.974
22 13 23 HC C3 HC 90.000
TORSION ANGLES
12 1 6 5 179.974
12 1 6 8 0.026
6 1 12 3 0.026
6 1 12 13 179.974
7 4 5 6 0.026
7 4 5 14 179.974
10 4 5 6 179.974
10 4 5 14 0.026
5 4 7 9 0.026
5 4 7 15 179.974
10 4 7 9 179.974
10 4 7 15 0.026
5 4 10 2 0.026
5 4 10 11 179.974
7 4 10 2 179.974
7 4 10 11 0.026
4 5 6 1 179.974
4 5 6 8 0.026
14 5 6 1 0.026
14 5 6 8 179.974
1 6 8 9 179.974
1 6 8 16 0.026
5 6 8 9 0.026
5 6 8 16 179.974
4 7 9 8 0.026
4 7 9 17 179.974
15 7 9 8 179.974
15 7 9 17 0.026
6 8 9 7 0.026
6 8 9 17 179.974
16 8 9 7 179.974
16 8 9 17 0.026
2 10 11 18 179.974
2 10 11 19 0.026
2 10 11 20 0.026
4 10 11 18 0.026
4 10 11 19 179.974
4 10 11 20 179.974
1 12 13 21 0.026
1 12 13 22 179.974
1 12 13 23 179.974
3 12 13 21 179.974
3 12 13 22 0.026
3 12 13 23 0.026
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