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Tetrahydropyran-4-yl-carboxylic acid |
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ID: API-9511 CAS:5337-03-1 Supplier:APIchem SMILES:O1CCC(CC1)C(=O)O ChemMol.com FORMULA: C6H10O3
MASS: 130.1418
EXACT MASS: 130.0629942
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 3.6055 1.7320 0.0000
C 4 2.0000 1.7320 1.7320 0.0000
C 5 1.7320 2.0000 2.6457 1.0000 0.0000
C 6 1.7320 2.6457 2.0000 1.0000 1.7320 0.0000
C 7 1.0000 3.0000 3.4641 1.7320 1.0000 2.0000
C 8 1.0000 3.4641 3.0000 1.7320 2.0000 1.0000
C 9 3.0000 1.0000 1.0000 1.0000 1.7320 1.7320
H 10 2.3716 1.2346 1.8397 0.6201 0.8743 1.6200
H 11 2.0295 2.1944 3.1512 1.5968 0.6200 2.3451
H 12 2.3451 1.4332 2.4059 1.0813 0.6200 2.0295
H 13 2.3451 2.4059 1.4332 1.0812 2.0294 0.6200
H 14 2.0295 3.1512 2.1944 1.5968 2.3451 0.6200
H 15 1.0813 3.5889 4.0761 2.3451 1.5967 2.5068
H 16 1.5968 2.9561 3.7220 2.0295 1.0812 2.5068
H 17 1.5968 3.7220 2.9561 2.0295 2.5068 1.0812
H 18 1.0812 4.0760 3.5889 2.3451 2.5067 1.5967
H 19 4.2100 0.6200 1.8396 2.2901 2.6200 3.1407
C 7 C 8 C 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
C 9 2.6457 2.6457 0.0000
H 10 1.8397 2.2901 0.8743 0.0000
H 11 1.0812 2.5068 2.1829 1.3134 0.0000
H 12 1.5967 2.5068 1.4156 0.5869 0.7971 0.0000
H 13 2.5067 1.5967 1.4155 1.6309 2.6462 2.1561
H 14 2.5068 1.0812 2.1829 2.2129 2.9532 2.6463
H 15 0.6200 2.0295 3.2657 2.4530 1.5278 2.1652
H 16 0.6200 2.3451 2.8113 1.9444 0.7846 1.5278
H 17 2.3451 0.6200 2.8113 2.6367 3.0556 2.9499
H 18 2.0294 0.6200 3.2657 2.8867 2.9498 3.0556
H 19 3.6200 4.0130 1.4158 1.8397 2.7952 2.0484
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.7971 0.0000
H 15 3.0556 2.9499 0.0000
H 16 2.9498 3.0556 0.7971 0.0000
H 17 1.5278 0.7846 2.6463 2.9532 0.0000
H 18 2.1652 1.5278 2.1561 2.6462 0.7971 0.0000
H 19 2.8160 3.5956 4.2079 3.5650 4.2219 4.6304
H 19
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H 19 0.0000
ATOMIC CHARGES
O 1 -0.3797136102
O 2 -0.4804177468
O 3 -0.2507051645
C 4 0.0604271150
C 5 -0.0164667442
C 6 -0.0164667442
C 7 0.0484151378
C 8 0.0484151378
C 9 0.3079650505
H 10 0.0414725035
H 11 0.0295188412
H 12 0.0295188412
H 13 0.0295188412
H 14 0.0295188412
H 15 0.0559848499
H 16 0.0559848499
H 17 0.0559848499
H 18 0.0559848499
H 19 0.2950603007
BOND ANGLES
8 1 7 C3 O3 C3 119.999
1 7 15 O3 C3 HC 80.004
1 7 16 O3 C3 HC 160.002
7 1 8 C3 O3 C3 119.999
1 8 17 O3 C3 HC 160.002
1 8 18 O3 C3 HC 79.995
19 2 9 HO O3 C2 120.001
9 2 19 C2 O3 HO 120.001
6 4 5 C3 C3 C3 119.999
4 5 7 C3 C3 C3 120.001
4 5 11 C3 C3 HC 160.002
4 5 12 C3 C3 HC 80.004
9 4 5 C2 C3 C3 120.001
4 5 7 C3 C3 C3 120.001
4 5 11 C3 C3 HC 160.002
4 5 12 C3 C3 HC 80.004
10 4 5 HC C3 C3 59.998
4 5 7 C3 C3 C3 120.001
4 5 11 C3 C3 HC 160.002
4 5 12 C3 C3 HC 80.004
5 4 6 C3 C3 C3 119.999
4 6 8 C3 C3 C3 120.001
4 6 13 C3 C3 HC 79.995
4 6 14 C3 C3 HC 160.002
9 4 6 C2 C3 C3 120.001
4 6 8 C3 C3 C3 120.001
4 6 13 C3 C3 HC 79.995
4 6 14 C3 C3 HC 160.002
10 4 6 HC C3 C3 179.974
4 6 8 C3 C3 C3 120.001
4 6 13 C3 C3 HC 79.995
4 6 14 C3 C3 HC 160.002
5 4 9 C3 C3 C2 120.001
6 4 9 C3 C3 C2 120.001
10 4 9 HC C3 C2 60.003
5 4 10 C3 C3 HC 59.998
6 4 10 C3 C3 HC 179.974
9 4 10 C2 C3 HC 60.003
11 5 7 HC C3 C3 79.997
5 7 15 C3 C3 HC 159.996
5 7 16 C3 C3 HC 79.997
12 5 7 HC C3 C3 159.996
5 7 15 C3 C3 HC 159.996
5 7 16 C3 C3 HC 79.997
7 5 11 C3 C3 HC 79.997
12 5 11 HC C3 HC 79.999
7 5 12 C3 C3 HC 159.996
11 5 12 HC C3 HC 79.999
13 6 8 HC C3 C3 160.004
6 8 17 C3 C3 HC 79.997
6 8 18 C3 C3 HC 160.004
14 6 8 HC C3 C3 79.997
6 8 17 C3 C3 HC 79.997
6 8 18 C3 C3 HC 160.004
8 6 13 C3 C3 HC 160.004
14 6 13 HC C3 HC 80.007
8 6 14 C3 C3 HC 79.997
13 6 14 HC C3 HC 80.007
16 7 15 HC C3 HC 79.999
15 7 16 HC C3 HC 79.999
18 8 17 HC C3 HC 80.007
17 8 18 HC C3 HC 80.007
TORSION ANGLES
8 1 7 5 0.026
8 1 7 15 179.974
8 1 7 16 179.974
7 1 8 6 0.026
7 1 8 17 179.974
7 1 8 18 179.974
19 2 9 3 0.026
19 2 9 4 179.974
6 4 5 7 0.026
6 4 5 11 179.974
6 4 5 12 179.974
9 4 5 7 179.974
9 4 5 11 0.026
9 4 5 12 0.026
10 4 5 7 179.974
10 4 5 11 0.026
10 4 5 12 0.026
5 4 6 8 0.026
5 4 6 13 179.974
5 4 6 14 179.974
9 4 6 8 179.974
9 4 6 13 0.026
9 4 6 14 0.026
10 4 6 8 0.026
10 4 6 13 179.974
10 4 6 14 179.974
5 4 9 2 0.026
5 4 9 3 179.974
6 4 9 2 179.974
6 4 9 3 0.026
10 4 9 2 0.026
10 4 9 3 179.974
4 5 7 1 0.026
4 5 7 15 179.974
4 5 7 16 179.974
11 5 7 1 179.974
11 5 7 15 0.026
11 5 7 16 0.026
12 5 7 1 179.974
12 5 7 15 0.026
12 5 7 16 0.026
4 6 8 1 0.026
4 6 8 17 179.974
4 6 8 18 179.974
13 6 8 1 179.974
13 6 8 17 0.026
13 6 8 18 0.026
14 6 8 1 179.974
14 6 8 17 0.026
14 6 8 18 0.026
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