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3-(4-Hydroxy-3-methoxyphenyl)-1-propanol |
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ID: API-45513 CAS:2305-13-7 Supplier:APIchem SMILES:O(c1cc(CCCO)ccc1O)C ChemMol.com FORMULA: C10H14O3
MASS: 182.2164
EXACT MASS: 182.0942943
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 6.0828 0.0000
O 3 2.0000 6.2450 0.0000
C 4 3.4641 2.6458 4.0000 0.0000
C 5 4.3589 1.7321 4.5826 1.0000 0.0000
C 6 2.6457 3.4641 3.0000 1.0000 1.7320 0.0000
C 7 1.7320 4.3589 2.6458 1.7320 2.6457 1.0000
C 8 5.1962 1.0000 5.5678 1.7321 1.0001 2.6458
C 9 3.0000 3.6056 2.6458 1.7320 2.0000 1.0000
C 10 1.0000 5.1962 1.7321 2.6457 3.4641 1.7320
C 11 2.6457 4.5826 1.7321 2.6457 2.9999 1.7320
C 12 1.7320 5.2915 1.0001 2.9999 3.6055 2.0000
C 13 1.0000 6.2450 3.0000 3.6055 4.5826 3.0000
H 14 3.8917 2.4059 4.5875 0.6200 1.0812 1.5968
H 15 3.1022 3.1512 3.9400 0.6200 1.5967 1.0813
H 16 4.0506 2.1829 4.0631 1.0812 0.6199 1.4155
H 17 4.8281 1.4156 4.8385 1.5967 0.6200 2.1829
H 18 1.8397 4.4726 3.1409 1.8397 2.8292 1.4158
H 19 5.6148 1.0812 6.1177 2.1829 1.5968 3.1512
H 20 4.8211 1.5967 5.3984 1.4156 1.0813 2.4059
H 21 3.6200 3.2069 3.1408 1.8396 1.7732 1.4158
H 22 3.1408 4.8213 1.8397 3.1408 3.3533 2.2901
H 23 6.6018 0.6200 6.8429 3.1408 2.2901 4.0130
H 24 2.6200 6.4222 0.6200 4.3433 4.8212 3.3533
H 25 1.1766 5.6452 3.0634 3.0148 4.0019 2.4825
H 26 1.6200 6.4222 3.6201 3.8242 4.8212 3.3533
H 27 1.1766 6.8484 3.0634 4.2047 5.1724 3.5505
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 3.4641 0.0000
C 9 1.7320 3.0000 0.0000
C 10 1.0000 4.3589 2.0000 0.0000
C 11 2.0000 4.0000 1.0000 1.7320 0.0000
C 12 1.7320 4.5826 1.7320 1.0000 1.0000 0.0000
C 13 2.0000 5.2915 3.6055 1.7320 3.4641 2.6457
H 14 2.1829 1.4155 2.3451 3.1512 3.2656 3.5888
H 15 1.4156 2.1829 2.0295 2.4059 2.8113 2.9561
H 16 2.4059 1.5968 1.4332 3.1021 2.4267 3.1102
H 17 3.1512 1.0813 2.1943 3.8917 3.1671 3.8981
H 18 0.6201 3.5191 2.2901 1.4158 2.6200 2.2901
H 19 3.8917 0.6199 3.5888 4.8281 4.5875 5.1245
H 20 3.1022 0.6200 2.9561 4.0507 3.9399 4.3997
H 21 2.2901 2.7431 0.6200 2.6200 1.4158 2.2901
H 22 2.6200 4.3434 1.4158 2.2901 0.6201 1.4158
H 23 4.8708 1.4158 4.2100 5.7415 5.1927 5.8808
H 24 3.1408 5.8193 2.8292 2.2901 1.8397 1.4158
H 25 1.4956 4.6842 3.1879 1.5200 3.1995 2.5121
H 26 2.3716 5.4428 4.0601 2.2901 4.0130 3.2380
H 27 2.5558 5.9015 4.0750 2.1114 3.8121 2.9083
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.8982 0.0000
H 15 3.1102 0.7971 0.0000
H 16 4.3997 1.4514 1.6888 0.0000
H 17 5.1245 1.6888 2.2063 0.7971 0.0000
H 18 1.7733 2.1355 1.3414 2.7169 3.3946 0.0000
H 19 5.6193 1.7320 2.5291 2.2063 1.6888 3.8653
H 20 4.8263 0.9350 1.7320 1.6888 1.4515 3.0690
H 21 4.2100 2.3980 2.2860 1.1541 1.7992 2.8059
H 22 4.0130 3.7574 3.3700 2.7467 3.4185 3.2401
H 23 6.7056 2.8161 3.5955 2.7806 2.0285 4.9340
H 24 3.6200 4.9496 4.3562 4.2619 5.0066 3.6740
H 25 0.6200 3.2849 2.5014 3.8558 4.5587 1.1752
H 26 0.6201 4.0288 3.2724 4.7107 5.3939 2.0000
H 27 0.6200 4.5133 3.7228 4.9615 5.7016 2.3825
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.7971 0.0000
H 21 3.3572 2.8258 0.0000
H 22 4.9496 4.3562 1.6200 0.0000
H 23 1.2046 1.9203 3.8242 5.4400 0.0000
H 24 6.3937 5.7093 3.2380 1.7320 7.0323 0.0000
H 25 5.0024 4.2105 3.7712 3.7870 6.0964 3.6727
H 26 5.7107 4.9324 4.6469 4.5802 6.8428 4.2400
H 27 6.2368 5.4430 4.6900 4.3170 7.3165 3.6727
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8769 0.0000
ATOMIC CHARGES
O 1 -0.4914502252
O 2 -0.3949964802
O 3 -0.5032860458
C 4 -0.0254926469
C 5 -0.0257299502
C 6 -0.0436018809
C 7 -0.0131293323
C 8 0.0445024848
C 9 -0.0548922728
C 10 0.1615209461
C 11 -0.0162648968
C 12 0.1584507482
C 13 0.0789621893
H 14 0.0313896483
H 15 0.0313896483
H 16 0.0290372388
H 17 0.0290372388
H 18 0.0657950121
H 19 0.0557056622
H 20 0.0557056622
H 21 0.0621443712
H 22 0.0655234399
H 23 0.2093953935
H 24 0.2922977025
H 25 0.0659954482
H 26 0.0659954482
H 27 0.0659954482
BOND ANGLES
13 1 10 C3 O3 Car 120.001
1 10 12 O3 Car Car 120.001
10 1 13 Car O3 C3 120.001
1 13 25 O3 C3 HC 90.001
1 13 26 O3 C3 HC 179.974
1 13 27 O3 C3 HC 89.999
23 2 8 HO O3 C3 120.002
2 8 19 O3 C3 HC 79.995
2 8 20 O3 C3 HC 160.004
8 2 23 C3 O3 HO 120.002
24 3 12 HO O3 Car 120.000
12 3 24 Car O3 HO 120.000
6 4 5 Car C3 C3 120.001
4 5 8 C3 C3 C3 119.998
4 5 16 C3 C3 HC 79.995
4 5 17 C3 C3 HC 160.004
14 4 5 HC C3 C3 79.997
4 5 8 C3 C3 C3 119.998
4 5 16 C3 C3 HC 79.995
4 5 17 C3 C3 HC 160.004
15 4 5 HC C3 C3 159.996
4 5 8 C3 C3 C3 119.998
4 5 16 C3 C3 HC 79.995
4 5 17 C3 C3 HC 160.004
5 4 6 C3 C3 Car 120.001
4 6 7 C3 Car Car 120.001
4 6 9 C3 Car Car 119.999
14 4 6 HC C3 Car 160.002
4 6 7 C3 Car Car 120.001
4 6 9 C3 Car Car 119.999
15 4 6 HC C3 Car 80.004
4 6 7 C3 Car Car 120.001
4 6 9 C3 Car Car 119.999
5 4 14 C3 C3 HC 79.997
6 4 14 Car C3 HC 160.002
15 4 14 HC C3 HC 79.999
5 4 15 C3 C3 HC 159.996
6 4 15 Car C3 HC 80.004
14 4 15 HC C3 HC 79.999
16 5 8 HC C3 C3 160.007
5 8 19 C3 C3 HC 160.007
5 8 20 C3 C3 HC 79.998
17 5 8 HC C3 C3 79.998
5 8 19 C3 C3 HC 160.007
5 8 20 C3 C3 HC 79.998
8 5 16 C3 C3 HC 160.007
17 5 16 HC C3 HC 80.009
8 5 17 C3 C3 HC 79.998
16 5 17 HC C3 HC 80.009
9 6 7 Car Car Car 120.001
6 7 10 Car Car Car 120.001
6 7 18 Car Car HC 119.997
7 6 9 Car Car Car 120.001
6 9 11 Car Car Car 119.999
6 9 21 Car Car HC 120.001
18 7 10 HC Car Car 120.002
7 10 12 Car Car Car 119.999
10 7 18 Car Car HC 120.002
20 8 19 HC C3 HC 80.009
19 8 20 HC C3 HC 80.009
21 9 11 HC Car Car 120.001
9 11 12 Car Car Car 120.001
9 11 22 Car Car HC 120.002
11 9 21 Car Car HC 120.001
22 11 12 HC Car Car 119.997
12 11 22 Car Car HC 119.997
26 13 25 HC C3 HC 89.995
27 13 25 HC C3 HC 179.974
25 13 26 HC C3 HC 89.995
27 13 26 HC C3 HC 90.005
25 13 27 HC C3 HC 179.974
26 13 27 HC C3 HC 90.005
TORSION ANGLES
13 1 10 7 0.026
13 1 10 12 179.974
10 1 13 25 0.026
10 1 13 26 0.026
10 1 13 27 179.974
23 2 8 5 179.974
23 2 8 19 0.026
23 2 8 20 0.026
24 3 12 10 179.974
24 3 12 11 0.026
6 4 5 8 179.974
6 4 5 16 0.026
6 4 5 17 0.026
14 4 5 8 0.026
14 4 5 16 179.974
14 4 5 17 179.974
15 4 5 8 0.026
15 4 5 16 179.974
15 4 5 17 179.974
5 4 6 7 179.974
5 4 6 9 0.026
14 4 6 7 0.026
14 4 6 9 179.974
15 4 6 7 0.026
15 4 6 9 179.974
4 5 8 2 179.974
4 5 8 19 0.026
4 5 8 20 0.026
16 5 8 2 0.026
16 5 8 19 179.974
16 5 8 20 179.974
17 5 8 2 0.026
17 5 8 19 179.974
17 5 8 20 179.974
4 6 7 10 179.974
4 6 7 18 0.026
9 6 7 10 0.026
9 6 7 18 179.974
4 6 9 11 179.974
4 6 9 21 0.026
7 6 9 11 0.026
7 6 9 21 179.974
6 7 10 1 179.974
6 7 10 12 0.026
18 7 10 1 0.026
18 7 10 12 179.974
6 9 11 12 0.026
6 9 11 22 179.974
21 9 11 12 179.974
21 9 11 22 0.026
1 10 12 3 0.026
1 10 12 11 179.974
7 10 12 3 179.974
7 10 12 11 0.026
9 11 12 3 179.974
9 11 12 10 0.026
22 11 12 3 0.026
22 11 12 10 179.974
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