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3-tert-Butylbiphenyl-2-ol |
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ID: API-45691 CAS:2416-98-0 Supplier:APIchem SMILES:Oc1c(C(C)(C)C)cccc1c1ccccc1 ChemMol.com FORMULA: C16H18O
MASS: 226.3135
EXACT MASS: 226.1357652
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 2.0000 0.0000
C 3 1.7321 1.0000 0.0000
C 4 2.6458 1.0000 2.0000 0.0000
C 5 2.9093 1.0000 1.4142 1.4142 0.0000
C 6 1.2394 1.0000 1.4142 1.4142 2.0000 0.0000
C 7 1.0000 1.7321 1.0001 2.6458 2.3942 1.5060
C 8 2.6458 1.7320 1.0000 2.6457 1.5060 2.3941
C 9 1.7320 2.6458 1.7321 3.6055 3.1196 2.5036
C 10 3.0000 2.6458 1.7321 3.6056 2.5036 3.1196
C 11 2.6457 3.0000 2.0000 4.0000 3.1623 3.1623
C 12 2.0000 3.4641 2.6458 4.3589 4.0576 3.0880
C 13 1.7320 3.6055 3.0000 4.3589 4.3813 2.9671
C 14 3.0000 4.3590 3.4642 5.2915 4.8440 4.0665
C 15 2.6458 4.5826 4.0001 5.2915 5.3785 3.8823
C 16 3.6055 5.1962 4.3590 6.0828 5.7617 4.7754
C 17 3.4641 5.2915 4.5826 6.0828 5.9941 4.6981
H 18 2.2884 1.1766 2.0938 0.6200 1.9037 1.0697
H 19 0.8248 1.1766 1.0698 1.9038 2.0939 0.6201
H 20 1.0063 1.6200 1.9038 1.9038 2.6200 0.6201
H 21 1.7777 1.1766 1.9037 1.0698 2.0939 0.6200
H 22 3.1762 1.1766 1.9037 1.0697 0.6200 2.0938
H 23 3.4981 1.6200 1.9038 1.9038 0.6201 2.6200
H 24 2.7583 1.1766 1.0697 1.9038 0.6201 2.0938
H 25 3.1408 1.6199 2.6199 0.6200 1.9037 1.9037
H 26 3.0874 1.1766 2.0939 0.6200 1.0698 1.9037
H 27 3.1408 1.8397 1.4158 2.6008 1.2564 2.6815
H 28 3.6200 3.1408 2.2901 4.0601 2.8388 3.6973
H 29 3.1407 3.6200 2.6200 4.6200 3.7556 3.7556
H 30 0.6200 2.6200 2.2901 3.2380 3.5217 1.8239
H 31 1.2347 3.2070 2.7431 3.8787 4.0596 2.4675
H 32 3.3533 4.4727 3.5192 5.4429 4.8369 4.3145
H 33 2.8292 4.8213 4.3434 5.4429 5.6786 4.0303
H 34 4.2100 5.7415 4.8708 6.6486 6.2578 5.3636
H 35 4.0130 5.8809 5.1928 6.6486 6.6020 5.2519
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0000 2.0000 0.0000
C 10 2.0000 1.0001 1.7320 0.0000
C 11 1.7320 1.7321 1.0000 1.0000 0.0000
C 12 1.7320 3.0000 1.0000 2.6457 1.7320 0.0000
C 13 2.0000 3.6056 1.7320 3.4641 2.6457 1.0000
C 14 2.6458 3.6056 1.7321 3.0000 2.0000 1.0001
C 15 3.0000 4.5827 2.6458 4.3589 3.4641 1.7321
C 16 3.4641 4.5826 2.6458 4.0000 3.0000 1.7321
C 17 3.6055 5.0001 3.0000 4.5826 3.6056 2.0000
H 18 2.5121 2.9083 3.5086 3.8024 4.0477 4.1517
H 19 0.8901 2.0631 1.8847 2.6488 2.5815 2.4900
H 20 1.6789 2.9035 2.6113 3.5257 3.4095 3.0021
H 21 2.1242 2.8242 3.1229 3.6354 3.7556 3.6932
H 22 2.8243 2.1242 3.6354 3.1229 3.7556 4.5352
H 23 2.9036 1.6788 3.5257 2.6113 3.4095 4.4985
H 24 2.0631 0.8901 2.6488 1.8848 2.5815 3.6233
H 25 3.2380 3.2379 4.2100 4.2100 4.6200 4.9339
H 26 2.9083 2.5121 3.8024 3.5087 4.0478 4.6402
H 27 2.2901 0.6200 2.6200 1.4158 2.2901 3.6200
H 28 2.6200 1.4158 2.2901 0.6200 1.4158 3.1407
H 29 2.2900 2.2901 1.4158 1.4157 0.6200 1.8397
H 30 1.4158 3.1408 1.8397 3.3533 2.8292 1.7732
H 31 1.7732 3.4849 1.8397 3.5191 2.8292 1.4158
H 32 2.8292 3.4850 1.8397 2.7431 1.7733 1.4158
H 33 3.3533 5.0105 3.1408 4.8708 4.0131 2.2901
H 34 4.0130 5.0105 3.1408 4.3433 3.3533 2.2901
H 35 4.2100 5.6200 3.6200 5.1927 4.2100 2.6200
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 1.0001 2.0000 0.0000
C 16 2.0000 1.0000 1.7320 0.0000
C 17 1.7321 1.7320 1.0000 1.0000 0.0000
H 18 4.0203 5.1222 4.9081 5.8449 5.7523 0.0000
H 19 2.4674 3.4584 3.4258 4.1962 4.1828 1.6640
H 20 2.6845 4.0017 3.5215 4.6051 4.4047 1.4142
H 21 3.5054 4.6777 4.3791 5.3636 5.2361 0.5374
H 22 4.7624 5.3674 5.7474 6.2578 6.4244 1.6639
H 23 4.9033 5.2189 5.9033 6.1679 6.4691 2.4531
H 24 4.0596 4.3461 5.0589 5.2915 5.5993 2.2910
H 25 4.8707 5.8809 5.7745 6.6486 6.6018 0.8768
H 26 4.7545 5.5256 5.7167 6.3723 6.4560 1.2399
H 27 4.2100 4.2101 5.1928 5.1928 5.6200 2.9813
H 28 4.0130 3.3533 4.8708 4.3433 5.0104 4.3137
H 29 2.8292 1.7733 3.5192 2.7431 3.4849 4.6614
H 30 1.2347 2.7431 2.0699 3.2070 2.9436 2.8382
H 31 0.6200 2.2901 1.4158 2.6200 2.2901 3.4939
H 32 2.2901 0.6200 2.6200 1.4158 2.2901 5.3411
H 33 1.4158 2.6200 0.6200 2.2901 1.4158 5.0048
H 34 2.6200 1.4157 2.2900 0.6200 1.4158 6.4317
H 35 2.2901 2.2900 1.4157 1.4158 0.6200 6.2950
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 1.2400 0.8768 0.0000
H 22 2.3532 2.6923 2.0000 0.0000
H 23 2.6924 3.2401 2.6924 0.8769 0.0000
H 24 2.0000 2.6924 2.3532 1.2400 0.8769 0.0000
H 25 2.4531 2.2910 1.4142 1.4142 2.2910 2.4531
H 26 2.2910 2.4531 1.6639 0.5374 1.4143 1.6640
H 27 2.4696 3.2488 3.0083 1.8543 1.2096 0.6981
H 28 3.2512 4.1273 4.1880 3.4536 2.8184 2.2268
H 29 3.1622 3.9660 4.3563 4.3563 3.9659 3.1622
H 30 1.4444 1.4620 2.3098 3.7962 4.1037 3.3410
H 31 2.0350 2.1192 2.9671 4.3813 4.6181 3.8123
H 32 3.6952 4.3310 4.9339 5.3967 5.1480 4.2936
H 33 3.6457 3.5925 4.4680 5.9972 6.2316 5.4125
H 34 4.7753 5.2126 5.9583 6.7745 6.6338 5.7616
H 35 4.7562 4.9240 5.7716 7.0225 7.0833 6.2150
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 3.1407 2.3258 0.0000
H 28 4.6468 3.8897 1.6200 0.0000
H 29 5.2399 4.6614 2.8059 1.6199 0.0000
H 30 3.7058 3.6989 3.6739 3.9665 3.2380 0.0000
H 31 4.3589 4.3186 4.0601 4.1077 3.1269 0.6582
H 32 6.0492 5.6117 4.0602 3.0000 1.3801 3.1864
H 33 5.8809 5.9136 5.6084 5.4053 4.1077 2.2146
H 34 7.2234 6.9145 5.6083 4.6200 3.0000 3.8242
H 35 7.1535 7.0392 6.2400 5.6083 4.0601 3.4641
H 31 H 32 H 33 H 34 H 35
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H 31 0.0000
H 32 2.8059 0.0000
H 33 1.6200 3.2400 0.0000
H 34 3.2400 1.6199 2.8059 0.0000
H 35 2.8059 2.8059 1.6199 1.6200 0.0000
ATOMIC CHARGES
O 1 -0.5058678286
C 2 -0.0092121315
C 3 0.0000259122
C 4 -0.0559271369
C 5 -0.0559271369
C 6 -0.0559271369
C 7 0.1281892476
C 8 -0.0545655892
C 9 0.0238463124
C 10 -0.0606842757
C 11 -0.0505223168
C 12 -0.0143909147
C 13 -0.0539153878
C 14 -0.0539153878
C 15 -0.0611826666
C 16 -0.0611826666
C 17 -0.0617225810
H 18 0.0238053624
H 19 0.0238053624
H 20 0.0238053624
H 21 0.0238053624
H 22 0.0238053624
H 23 0.0238053624
H 24 0.0238053624
H 25 0.0238053624
H 26 0.0238053624
H 27 0.0621600345
H 28 0.0617874015
H 29 0.0624762800
H 30 0.2921726852
H 31 0.0623631340
H 32 0.0623631340
H 33 0.0617760842
H 34 0.0617760842
H 35 0.0617585856
BOND ANGLES
30 1 7 HO O3 Car 120.002
1 7 9 O3 Car Car 120.001
7 1 30 Car O3 HO 120.002
4 2 3 C3 C3 Car 179.974
2 3 7 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
5 2 3 C3 C3 Car 90.000
2 3 7 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
6 2 3 C3 C3 Car 90.000
2 3 7 C3 Car Car 120.001
2 3 8 C3 Car Car 120.001
3 2 4 Car C3 C3 179.974
2 4 18 C3 C3 HC 89.999
2 4 25 C3 C3 HC 179.974
2 4 26 C3 C3 HC 90.001
5 2 4 C3 C3 C3 90.000
2 4 18 C3 C3 HC 89.999
2 4 25 C3 C3 HC 179.974
2 4 26 C3 C3 HC 90.001
6 2 4 C3 C3 C3 90.000
2 4 18 C3 C3 HC 89.999
2 4 25 C3 C3 HC 179.974
2 4 26 C3 C3 HC 90.001
3 2 5 Car C3 C3 90.000
2 5 22 C3 C3 HC 89.999
2 5 23 C3 C3 HC 179.974
2 5 24 C3 C3 HC 89.996
4 2 5 C3 C3 C3 90.000
2 5 22 C3 C3 HC 89.999
2 5 23 C3 C3 HC 179.974
2 5 24 C3 C3 HC 89.996
6 2 5 C3 C3 C3 179.974
2 5 22 C3 C3 HC 89.999
2 5 23 C3 C3 HC 179.974
2 5 24 C3 C3 HC 89.996
3 2 6 Car C3 C3 90.000
2 6 19 C3 C3 HC 90.004
2 6 20 C3 C3 HC 179.974
2 6 21 C3 C3 HC 90.001
4 2 6 C3 C3 C3 90.000
2 6 19 C3 C3 HC 90.004
2 6 20 C3 C3 HC 179.974
2 6 21 C3 C3 HC 90.001
5 2 6 C3 C3 C3 179.974
2 6 19 C3 C3 HC 90.004
2 6 20 C3 C3 HC 179.974
2 6 21 C3 C3 HC 90.001
8 3 7 Car Car Car 119.998
3 7 9 Car Car Car 120.001
7 3 8 Car Car Car 119.998
3 8 10 Car Car Car 119.998
3 8 27 Car Car HC 120.002
25 4 18 HC C3 HC 90.000
26 4 18 HC C3 HC 179.974
18 4 25 HC C3 HC 90.000
26 4 25 HC C3 HC 90.000
18 4 26 HC C3 HC 179.974
25 4 26 HC C3 HC 90.000
23 5 22 HC C3 HC 90.005
24 5 22 HC C3 HC 179.974
22 5 23 HC C3 HC 90.005
24 5 23 HC C3 HC 90.000
22 5 24 HC C3 HC 179.974
23 5 24 HC C3 HC 90.000
20 6 19 HC C3 HC 90.000
21 6 19 HC C3 HC 179.974
19 6 20 HC C3 HC 90.000
21 6 20 HC C3 HC 89.995
19 6 21 HC C3 HC 179.974
20 6 21 HC C3 HC 89.995
27 8 10 HC Car Car 120.000
8 10 11 Car Car Car 120.001
8 10 28 Car Car HC 119.998
10 8 27 Car Car HC 120.000
12 9 11 Car Car Car 120.001
9 11 29 Car Car HC 120.002
11 9 12 Car Car Car 120.001
9 12 13 Car Car Car 120.001
9 12 14 Car Car Car 120.001
28 10 11 HC Car Car 120.001
10 11 29 Car Car HC 119.998
11 10 28 Car Car HC 120.001
14 12 13 Car Car Car 119.998
12 13 15 Car Car Car 119.998
12 13 31 Car Car HC 120.002
13 12 14 Car Car Car 119.998
12 14 16 Car Car Car 120.001
12 14 32 Car Car HC 119.998
31 13 15 HC Car Car 120.000
13 15 17 Car Car Car 120.001
13 15 33 Car Car HC 119.998
15 13 31 Car Car HC 120.000
32 14 16 HC Car Car 120.001
14 16 17 Car Car Car 120.001
14 16 34 Car Car HC 119.998
16 14 32 Car Car HC 120.001
33 15 17 HC Car Car 120.001
15 17 35 Car Car HC 119.998
17 15 33 Car Car HC 120.001
34 16 17 HC Car Car 120.002
16 17 35 Car Car HC 120.002
17 16 34 Car Car HC 120.002
TORSION ANGLES
30 1 7 3 179.974
30 1 7 9 0.026
4 2 3 7 180.000
4 2 3 8 180.000
5 2 3 7 179.974
5 2 3 8 0.026
6 2 3 7 0.026
6 2 3 8 179.974
3 2 4 18 180.000
3 2 4 25 180.000
3 2 4 26 180.000
5 2 4 18 179.974
5 2 4 25 179.974
5 2 4 26 0.026
6 2 4 18 0.026
6 2 4 25 0.026
6 2 4 26 179.974
3 2 5 22 179.974
3 2 5 23 0.026
3 2 5 24 0.026
4 2 5 22 0.026
4 2 5 23 179.974
4 2 5 24 179.974
6 2 5 22 0.026
6 2 5 23 179.974
6 2 5 24 179.974
3 2 6 19 0.026
3 2 6 20 179.974
3 2 6 21 179.974
4 2 6 19 179.974
4 2 6 20 0.026
4 2 6 21 0.026
5 2 6 19 179.974
5 2 6 20 0.026
5 2 6 21 0.026
2 3 7 1 0.026
2 3 7 9 179.974
8 3 7 1 179.974
8 3 7 9 0.026
2 3 8 10 179.974
2 3 8 27 0.026
7 3 8 10 0.026
7 3 8 27 179.974
1 7 9 11 179.974
1 7 9 12 0.026
3 7 9 11 0.026
3 7 9 12 179.974
3 8 10 11 0.026
3 8 10 28 179.974
27 8 10 11 179.974
27 8 10 28 0.026
7 9 11 10 0.026
7 9 11 29 179.974
12 9 11 10 179.974
12 9 11 29 0.026
7 9 12 13 0.026
7 9 12 14 179.974
11 9 12 13 179.974
11 9 12 14 0.026
8 10 11 9 0.026
8 10 11 29 179.974
28 10 11 9 179.974
28 10 11 29 0.026
9 12 13 15 179.974
9 12 13 31 0.026
14 12 13 15 0.026
14 12 13 31 179.974
9 12 14 16 179.974
9 12 14 32 0.026
13 12 14 16 0.026
13 12 14 32 179.974
12 13 15 17 0.026
12 13 15 33 179.974
31 13 15 17 179.974
31 13 15 33 0.026
12 14 16 17 0.026
12 14 16 34 179.974
32 14 16 17 179.974
32 14 16 34 0.026
13 15 17 16 0.026
13 15 17 35 179.974
33 15 17 16 179.974
33 15 17 35 0.026
14 16 17 15 0.026
14 16 17 35 179.974
34 16 17 15 179.974
34 16 17 35 0.026
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