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4-Ethylacetophenone |
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ID: API-42928 CAS:937-30-4 Supplier:APIchem SMILES:O=C(c1ccc(CC)cc1)C ChemMol.com FORMULA: C10H12O
MASS: 148.2017
EXACT MASS: 148.0888150
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 3.6055 0.0000
C 3 4.5826 1.0000 0.0000
C 4 1.7320 2.0000 3.0000 0.0000
C 5 3.0000 1.0000 1.7320 1.7320 0.0000
C 6 3.4641 1.0000 1.7320 1.7320 1.7320 0.0000
C 7 2.0000 1.7320 2.6457 1.0000 1.0000 2.0000
C 8 2.6457 1.7320 2.6457 1.0000 2.0000 1.0000
C 9 5.0000 1.7320 1.0000 3.6055 2.0000 2.6457
C 10 1.0000 3.0000 4.0000 1.0000 2.6457 2.6457
C 11 1.7320 3.6055 4.5826 1.7320 3.4641 3.0000
H 12 5.1957 1.5967 0.6200 3.5889 2.3451 2.1828
H 13 4.6339 1.0812 0.6200 2.9561 2.0295 1.4155
H 14 3.3533 1.4157 1.8396 2.2900 0.6200 2.2900
H 15 4.0130 1.4158 1.8397 2.2901 2.2901 0.6201
H 16 1.7732 2.2900 3.1407 1.4157 1.4158 2.6199
H 17 2.8292 2.2901 3.1408 1.4158 2.6200 1.4158
H 18 4.4739 1.5200 1.1766 3.1879 1.4956 2.5121
H 19 5.3371 2.2900 1.6199 4.0601 2.3716 3.2379
H 20 5.5456 2.1114 1.1766 4.0750 2.5558 2.9083
H 21 2.1114 3.1879 4.1339 1.5200 3.1995 2.4825
H 22 2.2901 4.0601 5.0104 2.2901 4.0130 3.3533
H 23 1.5200 4.0750 5.0675 2.1114 3.8121 3.5505
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 3.0000 3.4641 0.0000
C 10 1.7320 1.7320 4.5826 0.0000
C 11 2.6457 2.0000 5.2915 1.0000 0.0000
H 12 3.2657 3.1512 1.0813 4.5875 5.1245 0.0000
H 13 2.8113 2.4059 1.5968 3.9399 4.3997 0.7971
H 14 1.4158 2.6199 1.7732 3.1407 4.0130 2.3980
H 15 2.6200 1.4158 2.8292 3.1408 3.3533 2.1355
H 16 0.6200 2.2900 3.3533 1.8396 2.8291 3.7574
H 17 2.2901 0.6201 4.0130 1.8397 1.7733 3.5955
H 18 2.4825 3.1995 0.6200 4.1339 4.9081 1.5201
H 19 3.3533 4.0130 0.6200 5.0104 5.7744 1.6309
H 20 3.5505 3.8121 0.6200 5.0675 5.7166 0.8924
H 21 2.5121 1.4956 4.9081 1.1766 0.6200 4.6468
H 22 3.2380 2.3716 5.7745 1.6200 0.6201 5.5225
H 23 2.9083 2.5558 5.7166 1.1766 0.6200 5.6300
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.2859 0.0000
H 15 1.3414 2.8059 0.0000
H 16 3.3700 1.6200 3.2400 0.0000
H 17 2.8161 3.2400 1.6200 2.8059 0.0000
H 18 1.7880 1.1752 2.8250 2.7824 3.7870 0.0000
H 19 2.2128 2.0000 3.4457 3.6200 4.5801 0.8768
H 20 1.6343 2.3825 2.9659 3.9390 4.3170 1.2399
H 21 3.8966 3.7869 2.7824 2.8250 1.1752 4.5768
H 22 4.7686 4.5801 3.6200 3.4457 2.0000 5.4253
H 23 4.9295 4.3169 3.9390 2.9659 2.3825 5.2915
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 5.4252 5.2915 0.0000
H 22 6.2815 6.1664 0.8768 0.0000
H 23 6.1663 6.1748 1.2399 0.8769 0.0000
ATOMIC CHARGES
O 1 -0.2923558544
C 2 -0.0475770256
C 3 -0.0305248258
C 4 0.0171275579
C 5 -0.0579202198
C 6 -0.0579202198
C 7 -0.0510185653
C 8 -0.0510185653
C 9 -0.0612652635
C 10 0.1601131043
C 11 -0.0014099968
H 12 0.0310508673
H 13 0.0310508673
H 14 0.0620476920
H 15 0.0620476920
H 16 0.0624579090
H 17 0.0624579090
H 18 0.0232874582
H 19 0.0232874582
H 20 0.0232874582
H 21 0.0309315209
H 22 0.0309315209
H 23 0.0309315209
BOND ANGLES
5 2 3 Car Car C3 120.001
2 3 9 Car C3 C3 120.001
2 3 12 Car C3 HC 159.996
2 3 13 Car C3 HC 79.997
6 2 3 Car Car C3 120.001
2 3 9 Car C3 C3 120.001
2 3 12 Car C3 HC 159.996
2 3 13 Car C3 HC 79.997
3 2 5 C3 Car Car 120.001
2 5 7 Car Car Car 120.001
2 5 14 Car Car HC 119.998
6 2 5 Car Car Car 119.999
2 5 7 Car Car Car 120.001
2 5 14 Car Car HC 119.998
3 2 6 C3 Car Car 120.001
2 6 8 Car Car Car 120.001
2 6 15 Car Car HC 120.002
5 2 6 Car Car Car 119.999
2 6 8 Car Car Car 120.001
2 6 15 Car Car HC 120.002
12 3 9 HC C3 C3 80.004
3 9 18 C3 C3 HC 90.001
3 9 19 C3 C3 HC 179.974
3 9 20 C3 C3 HC 89.999
13 3 9 HC C3 C3 160.002
3 9 18 C3 C3 HC 90.001
3 9 19 C3 C3 HC 179.974
3 9 20 C3 C3 HC 89.999
9 3 12 C3 C3 HC 80.004
13 3 12 HC C3 HC 79.999
9 3 13 C3 C3 HC 160.002
12 3 13 HC C3 HC 79.999
8 4 7 Car Car Car 119.999
4 7 16 Car Car HC 119.998
10 4 7 C2 Car Car 120.001
4 7 16 Car Car HC 119.998
7 4 8 Car Car Car 119.999
4 8 17 Car Car HC 120.002
10 4 8 C2 Car Car 120.001
4 8 17 Car Car HC 120.002
7 4 10 Car Car C2 120.001
4 10 11 Car C2 C3 120.001
8 4 10 Car Car C2 120.001
4 10 11 Car C2 C3 120.001
14 5 7 HC Car Car 120.002
5 7 16 Car Car HC 120.002
7 5 14 Car Car HC 120.002
15 6 8 HC Car Car 119.997
6 8 17 Car Car HC 119.997
8 6 15 Car Car HC 119.997
19 9 18 HC C3 HC 90.000
20 9 18 HC C3 HC 179.974
18 9 19 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
18 9 20 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
22 11 21 HC C3 HC 89.995
23 11 21 HC C3 HC 179.974
21 11 22 HC C3 HC 89.995
23 11 22 HC C3 HC 90.005
21 11 23 HC C3 HC 179.974
22 11 23 HC C3 HC 90.005
TORSION ANGLES
5 2 3 9 0.026
5 2 3 12 179.974
5 2 3 13 179.974
6 2 3 9 179.974
6 2 3 12 0.026
6 2 3 13 0.026
3 2 5 7 179.974
3 2 5 14 0.026
6 2 5 7 0.026
6 2 5 14 179.974
3 2 6 8 179.974
3 2 6 15 0.026
5 2 6 8 0.026
5 2 6 15 179.974
2 3 9 18 0.026
2 3 9 19 179.974
2 3 9 20 179.974
12 3 9 18 179.974
12 3 9 19 0.026
12 3 9 20 0.026
13 3 9 18 179.974
13 3 9 19 0.026
13 3 9 20 0.026
8 4 7 5 0.026
8 4 7 16 179.974
10 4 7 5 179.974
10 4 7 16 0.026
7 4 8 6 0.026
7 4 8 17 179.974
10 4 8 6 179.974
10 4 8 17 0.026
7 4 10 1 0.026
7 4 10 11 179.974
8 4 10 1 179.974
8 4 10 11 0.026
2 5 7 4 0.026
2 5 7 16 179.974
14 5 7 4 179.974
14 5 7 16 0.026
2 6 8 4 0.026
2 6 8 17 179.974
15 6 8 4 179.974
15 6 8 17 0.026
1 10 11 21 179.974
1 10 11 22 179.974
1 10 11 23 0.026
4 10 11 21 0.026
4 10 11 22 0.026
4 10 11 23 179.974
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