|
Homovanillyl alcohol |
|
|
|
ID: API-45621 CAS:2380-78-1 Supplier:APIchem SMILES:O(c1cc(CCO)ccc1O)C ChemMol.com FORMULA: C9H12O3
MASS: 168.1898
EXACT MASS: 168.0786442
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 5.1962 0.0000
O 3 2.0000 5.5678 0.0000
C 4 2.6457 2.6458 3.0000 0.0000
C 5 3.4641 1.7321 4.0000 1.0000 0.0000
C 6 1.7320 3.4641 2.6458 1.0000 1.7320 0.0000
C 7 3.0000 3.0000 2.6458 1.0000 1.7320 1.7320
C 8 4.3589 1.0001 4.5826 1.7320 1.0000 2.6457
C 9 1.0000 4.3589 1.7321 1.7320 2.6457 1.0000
C 10 1.7320 4.5826 1.0001 2.0000 2.9999 1.7320
C 11 2.6457 4.0000 1.7321 1.7320 2.6457 2.0000
C 12 1.0000 5.2915 3.0000 3.0000 3.6055 2.0000
H 13 3.8917 1.4155 4.5875 1.5968 0.6200 2.1829
H 14 3.1022 2.1829 3.9400 1.0813 0.6200 1.4156
H 15 1.8397 3.5191 3.1409 1.4158 1.8397 0.6201
H 16 3.6200 2.7431 3.1408 1.4158 1.8396 2.2901
H 17 4.0506 1.5968 4.0631 1.4155 1.0812 2.4059
H 18 4.8281 1.0813 4.8385 2.1829 1.5967 3.1512
H 19 3.1408 4.3434 1.8397 2.2901 3.1408 2.6200
H 20 5.7415 0.6200 5.9770 3.1408 2.2901 4.0131
H 21 1.1766 4.6842 3.0634 2.4825 3.0148 1.4956
H 22 1.6200 5.4428 3.6201 3.3533 3.8242 2.3716
H 23 1.1766 5.9015 3.0634 3.5505 4.2047 2.5558
H 24 2.6200 5.8193 0.6200 3.3533 4.3433 3.1408
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.0000 0.0000
C 9 2.0000 3.4641 0.0000
C 10 1.7320 3.6055 1.0000 0.0000
C 11 1.0000 2.9999 1.7320 1.0000 0.0000
C 12 3.6055 4.5826 1.7320 2.6457 3.4641 0.0000
H 13 2.3451 1.0812 3.1512 3.5888 3.2656 3.8982
H 14 2.0295 1.5967 2.4059 2.9561 2.8113 3.1102
H 15 2.2901 2.8292 1.4158 2.2901 2.6200 1.7733
H 16 0.6200 1.7732 2.6200 2.2901 1.4158 4.2100
H 17 1.4332 0.6199 3.1021 3.1102 2.4267 4.3997
H 18 2.1943 0.6200 3.8917 3.8981 3.1671 5.1245
H 19 1.4158 3.3533 2.2901 1.4158 0.6201 4.0130
H 20 3.3533 1.4158 4.8708 5.0104 4.3433 5.8809
H 21 3.1879 4.0019 1.5200 2.5121 3.1995 0.6200
H 22 4.0601 4.8212 2.2901 3.2380 4.0130 0.6201
H 23 4.0750 5.1724 2.1114 2.9083 3.8121 0.6200
H 24 2.8292 4.8212 2.2901 1.4158 1.8397 3.6200
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.7971 0.0000
H 15 2.1355 1.3414 0.0000
H 16 2.3980 2.2860 2.8059 0.0000
H 17 1.4514 1.6888 2.7169 1.1541 0.0000
H 18 1.6888 2.2063 3.3946 1.7992 0.7971 0.0000
H 19 3.7574 3.3700 3.2401 1.6200 2.7467 3.4185
H 20 2.0285 2.7806 4.1077 3.0000 1.9203 1.2046
H 21 3.2849 2.5014 1.1752 3.7712 3.8558 4.5587
H 22 4.0288 3.2724 2.0000 4.6469 4.7107 5.3939
H 23 4.5133 3.7228 2.3825 4.6900 4.9615 5.7016
H 24 4.9496 4.3562 3.6740 3.2380 4.2619 5.0066
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 4.6201 0.0000
H 21 3.7870 5.2783 0.0000
H 22 4.5802 6.0492 0.8768 0.0000
H 23 4.3170 6.4867 1.2399 0.8769 0.0000
H 24 1.7320 6.1810 3.6727 4.2400 3.6727 0.0000
ATOMIC CHARGES
O 1 -0.4914502211
O 2 -0.3946853353
O 3 -0.5032860458
C 4 -0.0415207532
C 5 -0.0042901367
C 6 -0.0130575154
C 7 -0.0548204191
C 8 0.0481743717
C 9 0.1615218856
C 10 0.1584507560
C 11 -0.0162639688
C 12 0.0789621893
H 13 0.0335338831
H 14 0.0335338831
H 15 0.0657959424
H 16 0.0621452893
H 17 0.0560202138
H 18 0.0560202138
H 19 0.0655234436
H 20 0.2094082765
H 21 0.0659954482
H 22 0.0659954482
H 23 0.0659954482
H 24 0.2922977025
BOND ANGLES
12 1 9 C3 O3 Car 120.001
1 9 10 O3 Car Car 120.001
9 1 12 Car O3 C3 120.001
1 12 21 O3 C3 HC 90.001
1 12 22 O3 C3 HC 179.974
1 12 23 O3 C3 HC 89.999
20 2 8 HO O3 C3 119.998
2 8 17 O3 C3 HC 160.007
2 8 18 O3 C3 HC 79.998
8 2 20 C3 O3 HO 119.998
24 3 10 HO O3 Car 120.000
3 10 11 O3 Car Car 119.998
10 3 24 Car O3 HO 120.000
6 4 5 Car Car C3 120.001
4 5 8 Car C3 C3 120.001
4 5 13 Car C3 HC 160.002
4 5 14 Car C3 HC 80.004
7 4 5 Car Car C3 119.999
4 5 8 Car C3 C3 120.001
4 5 13 Car C3 HC 160.002
4 5 14 Car C3 HC 80.004
5 4 6 C3 Car Car 120.001
4 6 9 Car Car Car 120.001
4 6 15 Car Car HC 119.997
7 4 6 Car Car Car 120.001
4 6 9 Car Car Car 120.001
4 6 15 Car Car HC 119.997
5 4 7 C3 Car Car 119.999
4 7 11 Car Car Car 119.999
4 7 16 Car Car HC 120.001
6 4 7 Car Car Car 120.001
4 7 11 Car Car Car 119.999
4 7 16 Car Car HC 120.001
13 5 8 HC C3 C3 79.997
5 8 17 C3 C3 HC 79.995
5 8 18 C3 C3 HC 160.004
14 5 8 HC C3 C3 159.996
5 8 17 C3 C3 HC 79.995
5 8 18 C3 C3 HC 160.004
8 5 13 C3 C3 HC 79.997
14 5 13 HC C3 HC 79.999
8 5 14 C3 C3 HC 159.996
13 5 14 HC C3 HC 79.999
15 6 9 HC Car Car 120.002
6 9 10 Car Car Car 119.999
9 6 15 Car Car HC 120.002
16 7 11 HC Car Car 120.001
7 11 19 Car Car HC 120.002
11 7 16 Car Car HC 120.001
18 8 17 HC C3 HC 80.009
17 8 18 HC C3 HC 80.009
22 12 21 HC C3 HC 89.995
23 12 21 HC C3 HC 179.974
21 12 22 HC C3 HC 89.995
23 12 22 HC C3 HC 90.005
21 12 23 HC C3 HC 179.974
22 12 23 HC C3 HC 90.005
TORSION ANGLES
12 1 9 6 0.026
12 1 9 10 179.974
9 1 12 21 0.026
9 1 12 22 0.026
9 1 12 23 179.974
20 2 8 5 179.974
20 2 8 17 0.026
20 2 8 18 0.026
24 3 10 9 179.974
24 3 10 11 0.026
6 4 5 8 179.974
6 4 5 13 0.026
6 4 5 14 0.026
7 4 5 8 0.026
7 4 5 13 179.974
7 4 5 14 179.974
5 4 6 9 179.974
5 4 6 15 0.026
7 4 6 9 0.026
7 4 6 15 179.974
5 4 7 11 179.974
5 4 7 16 0.026
6 4 7 11 0.026
6 4 7 16 179.974
4 5 8 2 179.974
4 5 8 17 0.026
4 5 8 18 0.026
13 5 8 2 0.026
13 5 8 17 179.974
13 5 8 18 179.974
14 5 8 2 0.026
14 5 8 17 179.974
14 5 8 18 179.974
4 6 9 1 179.974
4 6 9 10 0.026
15 6 9 1 0.026
15 6 9 10 179.974
4 7 11 10 0.026
4 7 11 19 179.974
16 7 11 10 179.974
16 7 11 19 0.026
1 9 10 3 0.026
1 9 10 11 179.974
6 9 10 3 179.974
6 9 10 11 0.026
3 10 11 7 179.974
3 10 11 19 0.026
9 10 11 7 0.026
9 10 11 19 179.974
|