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Majantol |
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ID: API-28976 CAS:103694-68-4 Supplier:APIchem SMILES:OCC(Cc1cc(ccc1)C)(C)C ChemMol.com FORMULA: C12H18O
MASS: 178.2707
EXACT MASS: 178.1357652
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 1.7320 0.0000
C 3 2.6458 1.0001 0.0000
C 4 1.0000 1.0000 2.0000 0.0000
C 5 1.5060 1.0000 1.4142 1.4142 0.0000
C 6 2.3941 1.0000 1.4143 1.4142 2.0000 0.0000
C 7 3.4641 1.7321 1.0000 2.6458 2.3942 1.5060
C 8 4.3589 2.6458 1.7320 3.6056 3.1196 2.5036
C 9 3.6055 2.0000 1.7321 2.6457 2.9093 1.2393
C 10 5.1962 3.4641 2.6457 4.3589 4.0576 3.0881
C 11 4.5826 3.0000 2.6458 3.6055 3.8982 2.1918
C 12 5.2915 3.6056 3.0000 4.3589 4.3813 2.9672
C 13 6.0828 4.3589 3.4641 5.2915 4.8440 4.0665
H 14 2.4059 1.0813 0.6200 1.9884 0.9736 1.8413
H 15 3.1512 1.5968 0.6199 2.5913 1.7679 1.9934
H 16 1.5967 1.0813 1.9885 0.6200 1.8413 0.9736
H 17 1.0812 1.5968 2.5914 0.6200 1.9934 1.7679
H 18 0.8902 1.1766 1.9038 1.0698 0.6200 2.0939
H 19 1.6788 1.6200 1.9038 1.9038 0.6201 2.6200
H 20 2.1243 1.1766 1.0697 1.9038 0.6201 2.0939
H 21 2.8242 1.1766 1.0698 1.9038 2.0938 0.6201
H 22 2.9035 1.6200 1.9039 1.9038 2.6200 0.6201
H 23 2.0631 1.1766 1.9038 1.0697 2.0938 0.6200
H 24 4.4726 2.8292 1.8396 3.8242 3.1085 2.8890
H 25 3.2069 1.7732 1.8397 2.2146 2.7583 0.8248
H 26 0.6200 2.2900 3.2380 1.4158 2.1242 2.8242
H 27 4.8212 3.3533 3.1408 3.8242 4.3028 2.4443
H 28 5.8809 4.2101 3.6200 4.9340 4.9994 3.5291
H 29 5.8449 4.1517 3.1995 5.1222 4.5234 4.0016
H 30 6.6486 4.9340 4.0130 5.8808 5.3673 4.6776
H 31 6.3723 4.6403 3.8121 5.5256 5.2188 4.2223
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0001 1.7321 0.0000
C 10 1.7320 1.0000 2.0000 0.0000
C 11 1.7321 2.0000 1.0000 1.7321 0.0000
C 12 2.0000 1.7320 1.7321 1.0000 1.0001 0.0000
C 13 2.6457 1.7320 3.0000 1.0000 2.6458 1.7320
H 14 1.5967 2.1829 2.3451 3.1512 3.2657 3.5889
H 15 1.0812 1.4155 2.0295 2.4059 2.8113 2.9560
H 16 2.4060 3.4020 2.1997 4.0507 3.1102 3.9317
H 17 3.1513 4.1347 2.9967 4.8282 3.8982 4.7288
H 18 2.8242 3.6354 3.1762 4.5352 4.1762 4.7624
H 19 2.9035 3.5257 3.4981 4.4985 4.4769 4.9033
H 20 2.0631 2.6488 2.7584 3.6233 3.7041 4.0596
H 21 0.8902 1.8848 0.8248 2.4900 1.8244 2.4675
H 22 1.6789 2.6113 1.0062 3.0021 1.7907 2.6845
H 23 2.1243 3.1229 1.7777 3.6933 2.6549 3.5055
H 24 1.4157 0.6200 2.2901 1.4158 2.6200 2.2900
H 25 1.4158 2.2901 0.6200 2.6200 1.4158 2.2901
H 26 4.0130 4.9340 4.0601 5.7415 5.0104 5.7745
H 27 2.2901 2.6200 1.4158 2.2901 0.6200 1.4158
H 28 2.6200 2.2901 2.2901 1.4158 1.4158 0.6200
H 29 2.5121 1.5200 3.0634 1.1766 2.9083 2.1114
H 30 3.2379 2.2900 3.6200 1.6199 3.2380 2.2900
H 31 2.9083 2.1114 3.0634 1.1766 2.5121 1.5200
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.8917 0.0000
H 15 3.1021 0.7971 0.0000
H 16 5.0193 2.1625 2.6081 0.0000
H 17 5.7859 2.6081 3.1935 0.7971 0.0000
H 18 5.3673 1.5616 2.3393 1.6335 1.5478 0.0000
H 19 5.2189 1.3473 2.1183 2.4025 2.4210 0.8768
H 20 4.3461 0.4752 1.2440 2.2094 2.5141 1.2400
H 21 3.4584 1.6334 1.5477 1.5617 2.3394 2.3532
H 22 4.0016 2.4025 2.4210 1.3473 2.1183 2.6924
H 23 4.6776 2.2093 2.5140 0.4752 1.2440 2.0000
H 24 1.8397 2.1355 1.3414 3.7131 4.3942 3.6785
H 25 3.6200 2.3980 2.2859 1.6961 2.4824 2.9093
H 26 6.6486 3.0231 3.7599 1.9203 1.2046 1.5060
H 27 3.1408 3.7574 3.3700 3.2725 4.0288 4.5138
H 28 1.8396 4.2079 3.5650 4.4811 5.2763 5.3724
H 29 0.6200 3.5532 2.7563 4.9180 5.6548 5.0799
H 30 0.6200 4.4026 3.6062 5.6253 6.3862 5.9094
H 31 0.6200 4.2935 3.5239 5.1931 5.9787 5.7079
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8769 0.0000
H 21 2.6924 2.0000 0.0000
H 22 3.2401 2.6924 0.8769 0.0000
H 23 2.6923 2.3532 1.2400 0.8769 0.0000
H 24 3.4198 2.5617 2.2904 3.0923 3.4950 0.0000
H 25 3.3735 2.7426 0.7704 0.3962 1.2393 2.8059
H 26 2.2500 2.7433 3.3150 3.2672 2.3941 5.0728
H 27 4.9017 4.1741 2.2098 1.9265 2.7990 3.2400
H 28 5.5233 4.6791 3.0585 3.1924 4.0402 2.8059
H 29 4.8441 3.9856 3.3819 4.0321 4.6214 1.4245
H 30 5.7080 4.8439 4.0664 4.6213 5.2909 2.2901
H 31 5.6371 4.7603 3.6404 4.0664 4.8138 2.3470
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.6055 0.0000
H 27 1.6200 5.1927 0.0000
H 28 2.8059 6.3493 1.6200 0.0000
H 29 3.6727 6.4317 3.4624 2.3470 0.0000
H 30 4.2400 7.2234 3.7058 2.2900 0.8768 0.0000
H 31 3.6727 6.9145 2.9170 1.4244 1.2399 0.8768
H 31
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H 31 0.0000
ATOMIC CHARGES
O 1 -0.3944689224
C 2 -0.0077819830
C 3 -0.0204215233
C 4 0.0496237610
C 5 -0.0574261658
C 6 -0.0574261658
C 7 -0.0465305268
C 8 -0.0556340958
C 9 -0.0585381111
C 10 -0.0501887976
C 11 -0.0612530012
C 12 -0.0588208251
C 13 -0.0397003445
H 14 0.0319084026
H 15 0.0319084026
H 16 0.0562414247
H 17 0.0562414247
H 18 0.0235788013
H 19 0.0235788013
H 20 0.0235788013
H 21 0.0235788013
H 22 0.0235788013
H 23 0.0235788013
H 24 0.0622910830
H 25 0.0620292140
H 26 0.2094189194
H 27 0.0617746326
H 28 0.0620202201
H 29 0.0277533900
H 30 0.0277533900
H 31 0.0277533900
BOND ANGLES
26 1 4 HO O3 C3 120.002
1 4 16 O3 C3 HC 159.996
1 4 17 O3 C3 HC 79.997
4 1 26 C3 O3 HO 120.002
4 2 3 C3 C3 C3 179.974
2 3 7 C3 C3 Car 119.998
2 3 14 C3 C3 HC 79.998
2 3 15 C3 C3 HC 160.007
5 2 3 C3 C3 C3 89.997
2 3 7 C3 C3 Car 119.998
2 3 14 C3 C3 HC 79.998
2 3 15 C3 C3 HC 160.007
6 2 3 C3 C3 C3 90.003
2 3 7 C3 C3 Car 119.998
2 3 14 C3 C3 HC 79.998
2 3 15 C3 C3 HC 160.007
3 2 4 C3 C3 C3 179.974
2 4 16 C3 C3 HC 80.004
2 4 17 C3 C3 HC 160.002
5 2 4 C3 C3 C3 90.000
2 4 16 C3 C3 HC 80.004
2 4 17 C3 C3 HC 160.002
6 2 4 C3 C3 C3 90.000
2 4 16 C3 C3 HC 80.004
2 4 17 C3 C3 HC 160.002
3 2 5 C3 C3 C3 89.997
2 5 18 C3 C3 HC 90.001
2 5 19 C3 C3 HC 179.974
2 5 20 C3 C3 HC 90.004
4 2 5 C3 C3 C3 90.000
2 5 18 C3 C3 HC 90.001
2 5 19 C3 C3 HC 179.974
2 5 20 C3 C3 HC 90.004
6 2 5 C3 C3 C3 179.974
2 5 18 C3 C3 HC 90.001
2 5 19 C3 C3 HC 179.974
2 5 20 C3 C3 HC 90.004
3 2 6 C3 C3 C3 90.003
2 6 21 C3 C3 HC 89.996
2 6 22 C3 C3 HC 179.974
2 6 23 C3 C3 HC 89.999
4 2 6 C3 C3 C3 90.000
2 6 21 C3 C3 HC 89.996
2 6 22 C3 C3 HC 179.974
2 6 23 C3 C3 HC 89.999
5 2 6 C3 C3 C3 179.974
2 6 21 C3 C3 HC 89.996
2 6 22 C3 C3 HC 179.974
2 6 23 C3 C3 HC 89.999
14 3 7 HC C3 Car 160.004
3 7 8 C3 Car Car 120.001
3 7 9 C3 Car Car 119.998
15 3 7 HC C3 Car 79.995
3 7 8 C3 Car Car 120.001
3 7 9 C3 Car Car 119.998
7 3 14 Car C3 HC 160.004
15 3 14 HC C3 HC 80.009
7 3 15 Car C3 HC 79.995
14 3 15 HC C3 HC 80.009
17 4 16 HC C3 HC 79.999
16 4 17 HC C3 HC 79.999
19 5 18 HC C3 HC 89.995
20 5 18 HC C3 HC 179.974
18 5 19 HC C3 HC 89.995
20 5 19 HC C3 HC 90.000
18 5 20 HC C3 HC 179.974
19 5 20 HC C3 HC 90.000
22 6 21 HC C3 HC 90.000
23 6 21 HC C3 HC 179.974
21 6 22 HC C3 HC 90.000
23 6 22 HC C3 HC 90.005
21 6 23 HC C3 HC 179.974
22 6 23 HC C3 HC 90.005
9 7 8 Car Car Car 120.001
7 8 10 Car Car Car 120.001
7 8 24 Car Car HC 119.998
8 7 9 Car Car Car 120.001
7 9 11 Car Car Car 119.998
7 9 25 Car Car HC 120.000
24 8 10 HC Car Car 120.002
8 10 12 Car Car Car 120.001
8 10 13 Car Car C3 120.001
10 8 24 Car Car HC 120.002
25 9 11 HC Car Car 120.002
9 11 12 Car Car Car 119.998
9 11 27 Car Car HC 120.002
11 9 25 Car Car HC 120.002
13 10 12 C3 Car Car 119.999
10 12 28 Car Car HC 120.001
12 10 13 Car Car C3 119.999
10 13 29 Car C3 HC 90.001
10 13 30 Car C3 HC 179.974
10 13 31 Car C3 HC 89.999
27 11 12 HC Car Car 120.000
11 12 28 Car Car HC 119.998
12 11 27 Car Car HC 120.000
30 13 29 HC C3 HC 90.000
31 13 29 HC C3 HC 179.974
29 13 30 HC C3 HC 90.000
31 13 30 HC C3 HC 90.000
29 13 31 HC C3 HC 179.974
30 13 31 HC C3 HC 90.000
TORSION ANGLES
26 1 4 2 179.974
26 1 4 16 0.026
26 1 4 17 0.026
4 2 3 7 179.974
4 2 3 14 0.026
4 2 3 15 0.026
5 2 3 7 179.974
5 2 3 14 0.026
5 2 3 15 0.026
6 2 3 7 0.026
6 2 3 14 179.974
6 2 3 15 179.974
3 2 4 1 0.026
3 2 4 16 179.974
3 2 4 17 179.974
5 2 4 1 0.026
5 2 4 16 179.974
5 2 4 17 179.974
6 2 4 1 179.974
6 2 4 16 0.026
6 2 4 17 0.026
3 2 5 18 179.974
3 2 5 19 179.974
3 2 5 20 0.026
4 2 5 18 0.026
4 2 5 19 0.026
4 2 5 20 179.974
6 2 5 18 0.026
6 2 5 19 0.026
6 2 5 20 179.974
3 2 6 21 0.026
3 2 6 22 0.026
3 2 6 23 179.974
4 2 6 21 179.974
4 2 6 22 179.974
4 2 6 23 0.026
5 2 6 21 179.974
5 2 6 22 179.974
5 2 6 23 0.026
2 3 7 8 179.974
2 3 7 9 0.026
14 3 7 8 0.026
14 3 7 9 179.974
15 3 7 8 0.026
15 3 7 9 179.974
3 7 8 10 179.974
3 7 8 24 0.026
9 7 8 10 0.026
9 7 8 24 179.974
3 7 9 11 179.974
3 7 9 25 0.026
8 7 9 11 0.026
8 7 9 25 179.974
7 8 10 12 0.026
7 8 10 13 179.974
24 8 10 12 179.974
24 8 10 13 0.026
7 9 11 12 0.026
7 9 11 27 179.974
25 9 11 12 179.974
25 9 11 27 0.026
8 10 12 11 0.026
8 10 12 28 179.974
13 10 12 11 179.974
13 10 12 28 0.026
8 10 13 29 0.026
8 10 13 30 179.974
8 10 13 31 179.974
12 10 13 29 179.974
12 10 13 30 0.026
12 10 13 31 0.026
9 11 12 10 0.026
9 11 12 28 179.974
27 11 12 10 179.974
27 11 12 28 0.026
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