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4-Oxocyclohexanecarboxylic acid |
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ID: API-42712 CAS:874-61-3 Supplier:APIchem SMILES:O=C1CCC(CC1)C(=O)O ChemMol.com FORMULA: C7H10O3
MASS: 142.1525
EXACT MASS: 142.0629942
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 4.5826 0.0000
O 3 4.5826 1.7320 0.0000
C 4 3.0000 1.7320 1.7320 0.0000
C 5 2.6457 2.6457 2.0000 1.0000 0.0000
C 6 2.6457 2.0000 2.6457 1.0000 1.7320 0.0000
C 7 1.7320 3.0000 3.4641 1.7320 2.0000 1.0000
C 8 1.7320 3.4641 3.0000 1.7320 1.0000 2.0000
C 9 1.0000 3.6055 3.6055 2.0000 1.7320 1.7320
C 10 4.0000 1.0000 1.0000 1.0000 1.7320 1.7320
H 11 3.3533 1.2346 1.8397 0.6201 1.6200 0.8743
H 12 3.2657 2.4059 1.4332 1.0812 0.6200 2.0294
H 13 2.8113 3.1512 2.1944 1.5968 0.6200 2.3451
H 14 2.8113 2.1944 3.1512 1.5968 2.3451 0.6200
H 15 3.2657 1.4332 2.4059 1.0813 2.0295 0.6200
H 16 1.4156 3.5889 4.0761 2.3451 2.5068 1.5967
H 17 2.1829 2.9561 3.7220 2.0295 2.5068 1.0812
H 18 2.1829 3.7220 2.9561 2.0295 1.0812 2.5068
H 19 1.4155 4.0760 3.5889 2.3451 1.5967 2.5067
H 20 5.1927 0.6200 1.8396 2.2901 3.1407 2.6200
C 7 C 8 C 9 C 10 H 11 H 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 2.6457 2.6457 3.0000 0.0000
H 11 1.8397 2.2901 2.3716 0.8743 0.0000
H 12 2.5067 1.5967 2.3451 1.4155 1.6309 0.0000
H 13 2.5068 1.0812 2.0295 2.1829 2.2129 0.7971
H 14 1.0812 2.5068 2.0295 2.1829 1.3134 2.6462
H 15 1.5967 2.5068 2.3451 1.4156 0.5869 2.1561
H 16 0.6200 2.0295 1.0813 3.2657 2.4530 3.0556
H 17 0.6200 2.3451 1.5968 2.8113 1.9444 2.9498
H 18 2.3451 0.6200 1.5968 2.8113 2.6367 1.5278
H 19 2.0294 0.6200 1.0812 3.2657 2.8867 2.1652
H 20 3.6200 4.0130 4.2100 1.4158 1.8397 2.8160
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.9532 0.0000
H 15 2.6463 0.7971 0.0000
H 16 2.9499 1.5278 2.1652 0.0000
H 17 3.0556 0.7846 1.5278 0.7971 0.0000
H 18 0.7846 3.0556 2.9499 2.6463 2.9532 0.0000
H 19 1.5278 2.9498 3.0556 2.1561 2.6462 0.7971
H 20 3.5956 2.7952 2.0484 4.2079 3.5650 4.2219
H 19 H 20
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H 19 0.0000
H 20 4.6304 0.0000
ATOMIC CHARGES
O 1 -0.2974100788
O 2 -0.4804189280
O 3 -0.2507070571
C 4 0.0570546104
C 5 -0.0334241856
C 6 -0.0334241856
C 7 0.0065722108
C 8 0.0065722108
C 9 0.1334143720
C 10 0.3078372042
H 11 0.0413472010
H 12 0.0277084470
H 13 0.0277084470
H 14 0.0277084470
H 15 0.0277084470
H 16 0.0341731360
H 17 0.0341731360
H 18 0.0341731360
H 19 0.0341731360
H 20 0.2950602939
BOND ANGLES
20 2 10 HO O3 C2 120.001
10 2 20 C2 O3 HO 120.001
6 4 5 C3 C3 C3 119.999
4 5 8 C3 C3 C3 120.001
4 5 12 C3 C3 HC 79.995
4 5 13 C3 C3 HC 160.002
10 4 5 C2 C3 C3 120.001
4 5 8 C3 C3 C3 120.001
4 5 12 C3 C3 HC 79.995
4 5 13 C3 C3 HC 160.002
11 4 5 HC C3 C3 179.974
4 5 8 C3 C3 C3 120.001
4 5 12 C3 C3 HC 79.995
4 5 13 C3 C3 HC 160.002
5 4 6 C3 C3 C3 119.999
4 6 7 C3 C3 C3 120.001
4 6 14 C3 C3 HC 160.002
4 6 15 C3 C3 HC 80.004
10 4 6 C2 C3 C3 120.001
4 6 7 C3 C3 C3 120.001
4 6 14 C3 C3 HC 160.002
4 6 15 C3 C3 HC 80.004
11 4 6 HC C3 C3 59.998
4 6 7 C3 C3 C3 120.001
4 6 14 C3 C3 HC 160.002
4 6 15 C3 C3 HC 80.004
5 4 10 C3 C3 C2 120.001
6 4 10 C3 C3 C2 120.001
11 4 10 HC C3 C2 60.003
5 4 11 C3 C3 HC 179.974
6 4 11 C3 C3 HC 59.998
10 4 11 C2 C3 HC 60.003
12 5 8 HC C3 C3 160.004
5 8 9 C3 C3 C2 120.001
5 8 18 C3 C3 HC 79.997
5 8 19 C3 C3 HC 160.004
13 5 8 HC C3 C3 79.997
5 8 9 C3 C3 C2 120.001
5 8 18 C3 C3 HC 79.997
5 8 19 C3 C3 HC 160.004
8 5 12 C3 C3 HC 160.004
13 5 12 HC C3 HC 80.007
8 5 13 C3 C3 HC 79.997
12 5 13 HC C3 HC 80.007
14 6 7 HC C3 C3 79.997
6 7 9 C3 C3 C2 120.001
6 7 16 C3 C3 HC 159.996
6 7 17 C3 C3 HC 79.997
15 6 7 HC C3 C3 159.996
6 7 9 C3 C3 C2 120.001
6 7 16 C3 C3 HC 159.996
6 7 17 C3 C3 HC 79.997
7 6 14 C3 C3 HC 79.997
15 6 14 HC C3 HC 79.999
7 6 15 C3 C3 HC 159.996
14 6 15 HC C3 HC 79.999
16 7 9 HC C3 C2 80.004
17 7 9 HC C3 C2 160.002
9 7 16 C2 C3 HC 80.004
17 7 16 HC C3 HC 79.999
9 7 17 C2 C3 HC 160.002
16 7 17 HC C3 HC 79.999
18 8 9 HC C3 C2 160.002
19 8 9 HC C3 C2 79.995
9 8 18 C2 C3 HC 160.002
19 8 18 HC C3 HC 80.007
9 8 19 C2 C3 HC 79.995
18 8 19 HC C3 HC 80.007
TORSION ANGLES
20 2 10 3 0.026
20 2 10 4 179.974
6 4 5 8 0.026
6 4 5 12 179.974
6 4 5 13 179.974
10 4 5 8 179.974
10 4 5 12 0.026
10 4 5 13 0.026
11 4 5 8 0.026
11 4 5 12 179.974
11 4 5 13 179.974
5 4 6 7 0.026
5 4 6 14 179.974
5 4 6 15 179.974
10 4 6 7 179.974
10 4 6 14 0.026
10 4 6 15 0.026
11 4 6 7 179.974
11 4 6 14 0.026
11 4 6 15 0.026
5 4 10 2 179.974
5 4 10 3 0.026
6 4 10 2 0.026
6 4 10 3 179.974
11 4 10 2 0.026
11 4 10 3 179.974
4 5 8 9 0.026
4 5 8 18 179.974
4 5 8 19 179.974
12 5 8 9 179.974
12 5 8 18 0.026
12 5 8 19 0.026
13 5 8 9 179.974
13 5 8 18 0.026
13 5 8 19 0.026
4 6 7 9 0.026
4 6 7 16 179.974
4 6 7 17 179.974
14 6 7 9 179.974
14 6 7 16 0.026
14 6 7 17 0.026
15 6 7 9 179.974
15 6 7 16 0.026
15 6 7 17 0.026
6 7 9 1 179.974
6 7 9 8 0.026
16 7 9 1 0.026
16 7 9 8 179.974
17 7 9 1 0.026
17 7 9 8 179.974
5 8 9 1 179.974
5 8 9 7 0.026
18 8 9 1 0.026
18 8 9 7 179.974
19 8 9 1 0.026
19 8 9 7 179.974
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