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4-(4-Hydroxyphenyl)cyclohexanone |
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ID: API-28879 CAS:105640-07-1 Supplier:APIchem SMILES:O=C1CCC(CC1)c1ccc(O)cc1 ChemMol.com FORMULA: C12H14O2
MASS: 190.2384
EXACT MASS: 190.0993797
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 7.0000 0.0000
C 3 3.0000 4.0000 0.0000
C 4 2.6457 4.5826 1.0000 0.0000
C 5 2.6457 4.5826 1.0000 1.7320 0.0000
C 6 1.7320 5.5678 1.7320 1.0000 2.0000 0.0000
C 7 1.7320 5.5678 1.7320 2.0000 1.0000 1.7320
C 8 4.0000 3.0000 1.0000 1.7320 1.7320 2.6457
C 9 1.0000 6.0000 2.0000 1.7320 1.7320 1.0000
C 10 4.5826 2.6457 1.7320 2.0000 2.6457 3.0000
C 11 4.5826 2.6457 1.7320 2.6457 2.0000 3.4641
C 12 5.5678 1.7320 2.6457 3.0000 3.4641 4.0000
C 13 5.5678 1.7320 2.6457 3.4641 3.0000 4.3589
C 14 6.0000 1.0000 3.0000 3.6055 3.6055 4.5826
H 15 3.3533 3.7289 0.6201 0.8743 1.6200 1.8397
H 16 3.2657 4.0630 1.0813 0.6200 2.0295 1.5967
H 17 2.8113 4.8385 1.5968 0.6200 2.3451 1.0812
H 18 2.8113 4.8385 1.5968 2.3451 0.6200 2.5068
H 19 3.2657 4.0630 1.0812 2.0294 0.6200 2.5067
H 20 2.1829 5.5908 2.0295 1.0812 2.5068 0.6200
H 21 1.4156 6.1774 2.3451 1.5967 2.5068 0.6200
H 22 1.4155 6.1774 2.3451 2.5067 1.5967 2.0294
H 23 2.1829 5.5908 2.0295 2.5068 1.0812 2.3451
H 24 4.4187 3.1408 1.8397 1.7733 2.8292 2.7431
H 25 4.4186 3.1407 1.8396 2.8291 1.7732 3.5191
H 26 5.9770 1.8397 3.1408 3.3533 4.0130 4.3433
H 27 5.9770 1.8396 3.1407 4.0130 3.3533 4.8707
H 28 7.3297 0.6200 4.3433 5.0104 4.8212 5.9770
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.6457 0.0000
C 9 1.0000 3.0000 0.0000
C 10 3.4641 1.0000 3.6055 0.0000
C 11 3.0000 1.0000 3.6055 1.7320 0.0000
C 12 4.3589 1.7320 4.5826 1.0000 2.0000 0.0000
C 13 4.0000 1.7320 4.5826 2.0000 1.0000 1.7320
C 14 4.5826 2.0000 5.0000 1.7320 1.7320 1.0000
H 15 2.2901 0.8743 2.3716 1.2346 1.8397 2.2146
H 16 2.5068 1.4156 2.3451 1.4332 2.4059 2.4267
H 17 2.5068 2.1829 2.0295 2.1944 3.1512 3.1671
H 18 1.0812 2.1829 2.0295 3.1512 2.1944 3.8917
H 19 1.5967 1.4155 2.3451 2.4059 1.4332 3.1021
H 20 2.3451 2.8113 1.5968 2.9561 3.7220 3.9399
H 21 2.0295 3.2657 1.0813 3.5889 4.0761 4.5875
H 22 0.6200 3.2657 1.0812 4.0760 3.5889 4.9779
H 23 0.6200 2.8113 1.5968 3.7220 2.9561 4.5429
H 24 3.5192 1.4158 3.4849 0.6201 2.2901 1.4158
H 25 2.7431 1.4157 3.4849 2.2900 0.6200 2.6199
H 26 4.8708 2.2901 5.0104 1.4158 2.6200 0.6201
H 27 4.3433 2.2900 5.0104 2.6199 1.4158 2.2900
H 28 5.8193 3.3533 6.3328 3.1407 2.8292 2.2900
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.0000 0.0000
H 15 2.6009 2.7431 0.0000
H 16 3.1022 3.1102 0.5869 0.0000
H 17 3.8917 3.8982 1.3134 0.7971 0.0000
H 18 3.1671 3.8982 2.2129 2.6463 2.9532 0.0000
H 19 2.4267 3.1102 1.6309 2.1561 2.6462 0.7971
H 20 4.5429 4.6339 1.9444 1.5278 0.7846 3.0556
H 21 4.9779 5.1957 2.4530 2.1652 1.5278 2.9499
H 22 4.5875 5.1957 2.8867 3.0556 2.9498 1.5278
H 23 3.9399 4.6339 2.6367 2.9499 3.0556 0.7846
H 24 2.6200 2.2901 1.2346 1.1541 1.7992 3.3947
H 25 1.4158 2.2900 2.1302 2.7169 3.3946 1.7992
H 26 2.2901 1.4158 2.6457 2.7467 3.4185 4.4691
H 27 0.6200 1.4157 3.1644 3.6870 4.4690 3.4185
H 28 1.8397 1.4158 4.1416 4.5254 5.3139 5.0067
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.9498 0.0000
H 21 3.0556 0.7971 0.0000
H 22 2.1652 2.6462 2.1561 0.0000
H 23 1.5278 2.9532 2.6463 0.7971 0.0000
H 24 2.7169 2.5833 3.2887 4.1067 3.8679 0.0000
H 25 1.1541 3.8678 4.1067 3.2887 2.5834 2.8059
H 26 3.6870 4.2029 4.9034 5.4857 5.0943 1.6200
H 27 2.7467 5.0942 5.4857 4.9034 4.2029 3.2400
H 28 4.2619 6.0473 6.5934 6.4155 5.7792 3.6739
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 3.2400 0.0000
H 27 1.6200 2.8059 0.0000
H 28 3.2380 2.4522 1.7320 0.0000
ATOMIC CHARGES
O 1 -0.2974101019
O 2 -0.5067687771
C 3 -0.0150794481
C 4 -0.0395185845
C 5 -0.0395185845
C 6 0.0063684958
C 7 0.0063684958
C 8 -0.0440269617
C 9 0.1334089518
C 10 -0.0548597342
C 11 -0.0548597342
C 12 -0.0199134705
C 13 -0.0199134705
C 14 0.1168793180
H 15 0.0348998722
H 16 0.0275062493
H 17 0.0275062493
H 18 0.0275062493
H 19 0.0275062493
H 20 0.0341705318
H 21 0.0341705318
H 22 0.0341705318
H 23 0.0341705318
H 24 0.0621503112
H 25 0.0621503112
H 26 0.0654021825
H 27 0.0654021825
H 28 0.2921316215
BOND ANGLES
28 2 14 HO O3 Car 120.002
14 2 28 Car O3 HO 120.002
5 3 4 C3 C3 C3 119.999
3 4 6 C3 C3 C3 120.001
3 4 16 C3 C3 HC 80.004
3 4 17 C3 C3 HC 160.002
8 3 4 Car C3 C3 120.001
3 4 6 C3 C3 C3 120.001
3 4 16 C3 C3 HC 80.004
3 4 17 C3 C3 HC 160.002
15 3 4 HC C3 C3 59.998
3 4 6 C3 C3 C3 120.001
3 4 16 C3 C3 HC 80.004
3 4 17 C3 C3 HC 160.002
4 3 5 C3 C3 C3 119.999
3 5 7 C3 C3 C3 120.001
3 5 18 C3 C3 HC 160.002
3 5 19 C3 C3 HC 79.995
8 3 5 Car C3 C3 120.001
3 5 7 C3 C3 C3 120.001
3 5 18 C3 C3 HC 160.002
3 5 19 C3 C3 HC 79.995
15 3 5 HC C3 C3 179.974
3 5 7 C3 C3 C3 120.001
3 5 18 C3 C3 HC 160.002
3 5 19 C3 C3 HC 79.995
4 3 8 C3 C3 Car 120.001
3 8 10 C3 Car Car 120.001
3 8 11 C3 Car Car 120.001
5 3 8 C3 C3 Car 120.001
3 8 10 C3 Car Car 120.001
3 8 11 C3 Car Car 120.001
15 3 8 HC C3 Car 60.003
3 8 10 C3 Car Car 120.001
3 8 11 C3 Car Car 120.001
4 3 15 C3 C3 HC 59.998
5 3 15 C3 C3 HC 179.974
8 3 15 Car C3 HC 60.003
16 4 6 HC C3 C3 159.996
4 6 9 C3 C3 C2 120.001
4 6 20 C3 C3 HC 79.997
4 6 21 C3 C3 HC 159.996
17 4 6 HC C3 C3 79.997
4 6 9 C3 C3 C2 120.001
4 6 20 C3 C3 HC 79.997
4 6 21 C3 C3 HC 159.996
6 4 16 C3 C3 HC 159.996
17 4 16 HC C3 HC 79.999
6 4 17 C3 C3 HC 79.997
16 4 17 HC C3 HC 79.999
18 5 7 HC C3 C3 79.997
5 7 9 C3 C3 C2 120.001
5 7 22 C3 C3 HC 160.004
5 7 23 C3 C3 HC 79.997
19 5 7 HC C3 C3 160.004
5 7 9 C3 C3 C2 120.001
5 7 22 C3 C3 HC 160.004
5 7 23 C3 C3 HC 79.997
7 5 18 C3 C3 HC 79.997
19 5 18 HC C3 HC 80.007
7 5 19 C3 C3 HC 160.004
18 5 19 HC C3 HC 80.007
20 6 9 HC C3 C2 160.002
21 6 9 HC C3 C2 80.004
9 6 20 C2 C3 HC 160.002
21 6 20 HC C3 HC 79.999
9 6 21 C2 C3 HC 80.004
20 6 21 HC C3 HC 79.999
22 7 9 HC C3 C2 79.995
23 7 9 HC C3 C2 160.002
9 7 22 C2 C3 HC 79.995
23 7 22 HC C3 HC 80.007
9 7 23 C2 C3 HC 160.002
22 7 23 HC C3 HC 80.007
11 8 10 Car Car Car 119.999
8 10 12 Car Car Car 120.001
8 10 24 Car Car HC 120.002
10 8 11 Car Car Car 119.999
8 11 13 Car Car Car 120.001
8 11 25 Car Car HC 119.998
24 10 12 HC Car Car 119.997
10 12 14 Car Car Car 120.001
10 12 26 Car Car HC 119.997
12 10 24 Car Car HC 119.997
25 11 13 HC Car Car 120.002
11 13 14 Car Car Car 120.001
11 13 27 Car Car HC 120.002
13 11 25 Car Car HC 120.002
26 12 14 HC Car Car 120.002
14 12 26 Car Car HC 120.002
27 13 14 HC Car Car 119.998
14 13 27 Car Car HC 119.998
TORSION ANGLES
28 2 14 12 179.974
28 2 14 13 0.026
5 3 4 6 0.026
5 3 4 16 179.974
5 3 4 17 179.974
8 3 4 6 179.974
8 3 4 16 0.026
8 3 4 17 0.026
15 3 4 6 179.974
15 3 4 16 0.026
15 3 4 17 0.026
4 3 5 7 0.026
4 3 5 18 179.974
4 3 5 19 179.974
8 3 5 7 179.974
8 3 5 18 0.026
8 3 5 19 0.026
15 3 5 7 0.026
15 3 5 18 179.974
15 3 5 19 179.974
4 3 8 10 0.026
4 3 8 11 179.974
5 3 8 10 179.974
5 3 8 11 0.026
15 3 8 10 0.026
15 3 8 11 179.974
3 4 6 9 0.026
3 4 6 20 179.974
3 4 6 21 179.974
16 4 6 9 179.974
16 4 6 20 0.026
16 4 6 21 0.026
17 4 6 9 179.974
17 4 6 20 0.026
17 4 6 21 0.026
3 5 7 9 0.026
3 5 7 22 179.974
3 5 7 23 179.974
18 5 7 9 179.974
18 5 7 22 0.026
18 5 7 23 0.026
19 5 7 9 179.974
19 5 7 22 0.026
19 5 7 23 0.026
4 6 9 1 179.974
4 6 9 7 0.026
20 6 9 1 0.026
20 6 9 7 179.974
21 6 9 1 0.026
21 6 9 7 179.974
5 7 9 1 179.974
5 7 9 6 0.026
22 7 9 1 0.026
22 7 9 6 179.974
23 7 9 1 0.026
23 7 9 6 179.974
3 8 10 12 179.974
3 8 10 24 0.026
11 8 10 12 0.026
11 8 10 24 179.974
3 8 11 13 179.974
3 8 11 25 0.026
10 8 11 13 0.026
10 8 11 25 179.974
8 10 12 14 0.026
8 10 12 26 179.974
24 10 12 14 179.974
24 10 12 26 0.026
8 11 13 14 0.026
8 11 13 27 179.974
25 11 13 14 179.974
25 11 13 27 0.026
10 12 14 2 179.974
10 12 14 13 0.026
26 12 14 2 0.026
26 12 14 13 179.974
11 13 14 2 179.974
11 13 14 12 0.026
27 13 14 2 0.026
27 13 14 12 179.974
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