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Cyclohexyl methyl ether |
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ID: API-42879 CAS:931-56-6 Supplier:APIchem SMILES:O(C1CCCCC1)C ChemMol.com FORMULA: C7H14O
MASS: 114.1855
EXACT MASS: 114.1044651
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.0000 0.0000
C 3 1.7320 1.0000 0.0000
C 4 1.7320 1.0000 1.7320 0.0000
C 5 2.6457 1.7320 1.0000 2.0000 0.0000
C 6 2.6457 1.7320 2.0000 1.0000 1.7320 0.0000
C 7 3.0000 2.0000 1.7320 1.7320 1.0000 1.0000
C 8 1.0000 1.7320 2.6457 2.0000 3.4641 3.0000
H 9 0.8743 0.6201 1.6200 0.8743 2.2901 1.8397
H 10 2.1829 1.5968 2.3451 0.6200 2.5068 1.0812
H 11 1.4156 1.0813 2.0295 0.6200 2.5068 1.5967
H 12 1.4155 1.0812 0.6200 2.0294 1.5967 2.5067
H 13 2.1829 1.5968 0.6200 2.3451 1.0812 2.5068
H 14 2.8113 2.0295 1.0812 2.5068 0.6200 2.3451
H 15 3.2657 2.3451 1.5967 2.5067 0.6200 2.0294
H 16 3.2657 2.3451 2.5068 1.5967 2.0295 0.6200
H 17 2.8113 2.0295 2.5068 1.0812 2.3451 0.6200
H 18 3.4978 2.5069 2.0296 2.3451 1.0813 1.5967
H 19 3.4978 2.5069 2.3452 2.0296 1.5968 1.0812
H 20 1.1766 1.5200 2.5121 1.4956 3.1995 2.4825
H 21 1.6200 2.2901 3.2380 2.3716 4.0130 3.3533
H 22 1.1766 2.1114 2.9083 2.5558 3.8121 3.5505
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 3.6055 0.0000
H 9 2.3716 1.2346 0.0000
H 10 2.0295 2.1944 1.3134 0.0000
H 11 2.3451 1.4332 0.5869 0.7971 0.0000
H 12 2.3451 2.4059 1.6309 2.6462 2.1561 0.0000
H 13 2.0295 3.1512 2.2129 2.9532 2.6463 0.7971
H 14 1.5968 3.7220 2.6367 3.0556 2.9499 1.5278
H 15 1.0812 4.0760 2.8867 2.9498 3.0556 2.1652
H 16 1.0813 3.5889 2.4530 1.5278 2.1652 3.0556
H 17 1.5968 2.9561 1.9444 0.7846 1.5278 2.9498
H 18 0.6200 4.1713 2.9379 2.6463 2.9532 2.6463
H 19 0.6201 4.0024 2.7884 2.1561 2.6463 2.9532
H 20 3.1879 0.6200 0.9137 1.5993 0.8859 2.4199
H 21 4.0601 0.6201 1.7320 2.4188 1.7577 3.0231
H 22 4.0750 0.6200 1.7270 2.8003 2.0228 2.5474
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7846 0.0000
H 15 1.5278 0.7971 0.0000
H 16 2.9499 2.6463 2.1561 0.0000
H 17 3.0556 2.9532 2.6462 0.7971 0.0000
H 18 2.1562 1.5279 0.7847 1.5278 2.1652 0.0000
H 19 2.6464 2.1653 1.5278 0.7847 1.5278 0.7971
H 20 3.0828 3.5474 3.7890 3.0473 2.3745 3.7815
H 21 3.7600 4.3066 4.6160 3.9061 3.2031 4.6483
H 22 3.3355 3.9863 4.4317 4.1525 3.5506 4.6118
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 3.5249 0.0000
H 21 4.4011 0.8768 0.0000
H 22 4.5146 1.2399 0.8769 0.0000
ATOMIC CHARGES
O 1 -0.3797649332
C 2 0.0583412666
C 3 -0.0266121524
C 4 -0.0266121524
C 5 -0.0507152821
C 6 -0.0507152821
C 7 -0.0528967378
C 8 0.0367984498
H 9 0.0595607694
H 10 0.0290099281
H 11 0.0290099281
H 12 0.0290099281
H 13 0.0290099281
H 14 0.0266078912
H 15 0.0266078912
H 16 0.0266078912
H 17 0.0266078912
H 18 0.0265304746
H 19 0.0265304746
H 20 0.0523612760
H 21 0.0523612760
H 22 0.0523612760
BOND ANGLES
8 1 2 C3 O3 C3 120.001
1 2 3 O3 C3 C3 120.001
1 2 4 O3 C3 C3 120.001
1 2 9 O3 C3 HC 60.003
2 1 8 C3 O3 C3 120.001
1 8 20 O3 C3 HC 90.001
1 8 21 O3 C3 HC 179.974
1 8 22 O3 C3 HC 89.999
4 2 3 C3 C3 C3 119.999
2 3 5 C3 C3 C3 120.001
2 3 12 C3 C3 HC 79.995
2 3 13 C3 C3 HC 160.002
9 2 3 HC C3 C3 179.974
2 3 5 C3 C3 C3 120.001
2 3 12 C3 C3 HC 79.995
2 3 13 C3 C3 HC 160.002
3 2 4 C3 C3 C3 119.999
2 4 6 C3 C3 C3 120.001
2 4 10 C3 C3 HC 160.002
2 4 11 C3 C3 HC 80.004
9 2 4 HC C3 C3 59.998
2 4 6 C3 C3 C3 120.001
2 4 10 C3 C3 HC 160.002
2 4 11 C3 C3 HC 80.004
3 2 9 C3 C3 HC 179.974
4 2 9 C3 C3 HC 59.998
12 3 5 HC C3 C3 160.004
3 5 7 C3 C3 C3 120.001
3 5 14 C3 C3 HC 79.997
3 5 15 C3 C3 HC 160.004
13 3 5 HC C3 C3 79.997
3 5 7 C3 C3 C3 120.001
3 5 14 C3 C3 HC 79.997
3 5 15 C3 C3 HC 160.004
5 3 12 C3 C3 HC 160.004
13 3 12 HC C3 HC 80.007
5 3 13 C3 C3 HC 79.997
12 3 13 HC C3 HC 80.007
10 4 6 HC C3 C3 79.997
4 6 7 C3 C3 C3 120.001
4 6 16 C3 C3 HC 159.996
4 6 17 C3 C3 HC 79.997
11 4 6 HC C3 C3 159.996
4 6 7 C3 C3 C3 120.001
4 6 16 C3 C3 HC 159.996
4 6 17 C3 C3 HC 79.997
6 4 10 C3 C3 HC 79.997
11 4 10 HC C3 HC 79.999
6 4 11 C3 C3 HC 159.996
10 4 11 HC C3 HC 79.999
14 5 7 HC C3 C3 160.002
5 7 18 C3 C3 HC 80.006
5 7 19 C3 C3 HC 160.003
15 5 7 HC C3 C3 79.995
5 7 18 C3 C3 HC 80.006
5 7 19 C3 C3 HC 160.003
7 5 14 C3 C3 HC 160.002
15 5 14 HC C3 HC 80.007
7 5 15 C3 C3 HC 79.995
14 5 15 HC C3 HC 80.007
16 6 7 HC C3 C3 80.004
6 7 18 C3 C3 HC 159.996
6 7 19 C3 C3 HC 79.999
17 6 7 HC C3 C3 160.002
6 7 18 C3 C3 HC 159.996
6 7 19 C3 C3 HC 79.999
7 6 16 C3 C3 HC 80.004
17 6 16 HC C3 HC 79.999
7 6 17 C3 C3 HC 160.002
16 6 17 HC C3 HC 79.999
19 7 18 HC C3 HC 79.997
18 7 19 HC C3 HC 79.997
21 8 20 HC C3 HC 89.995
22 8 20 HC C3 HC 179.974
20 8 21 HC C3 HC 89.995
22 8 21 HC C3 HC 90.005
20 8 22 HC C3 HC 179.974
21 8 22 HC C3 HC 90.005
TORSION ANGLES
8 1 2 3 179.974
8 1 2 4 0.026
8 1 2 9 0.026
2 1 8 20 0.026
2 1 8 21 0.026
2 1 8 22 179.974
1 2 3 5 179.974
1 2 3 12 0.026
1 2 3 13 0.026
4 2 3 5 0.026
4 2 3 12 179.974
4 2 3 13 179.974
9 2 3 5 0.026
9 2 3 12 179.974
9 2 3 13 179.974
1 2 4 6 179.974
1 2 4 10 0.026
1 2 4 11 0.026
3 2 4 6 0.026
3 2 4 10 179.974
3 2 4 11 179.974
9 2 4 6 179.974
9 2 4 10 0.026
9 2 4 11 0.026
2 3 5 7 0.026
2 3 5 14 179.974
2 3 5 15 179.974
12 3 5 7 179.974
12 3 5 14 0.026
12 3 5 15 0.026
13 3 5 7 179.974
13 3 5 14 0.026
13 3 5 15 0.026
2 4 6 7 0.026
2 4 6 16 179.974
2 4 6 17 179.974
10 4 6 7 179.974
10 4 6 16 0.026
10 4 6 17 0.026
11 4 6 7 179.974
11 4 6 16 0.026
11 4 6 17 0.026
3 5 7 6 0.026
3 5 7 18 179.974
3 5 7 19 179.974
14 5 7 6 179.974
14 5 7 18 0.026
14 5 7 19 0.026
15 5 7 6 179.974
15 5 7 18 0.026
15 5 7 19 0.026
4 6 7 5 0.026
4 6 7 18 179.974
4 6 7 19 179.974
16 6 7 5 179.974
16 6 7 18 0.026
16 6 7 19 0.026
17 6 7 5 179.974
17 6 7 18 0.026
17 6 7 19 0.026
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