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4-tert-Butylbenzyl alcohol |
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ID: API-42735 CAS:877-65-6 Supplier:APIchem SMILES:OCc1ccc(C(C)(C)C)cc1 ChemMol.com FORMULA: C11H16O
MASS: 164.2441
EXACT MASS: 164.1201151
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
C 2 4.5826 0.0000
C 3 3.6055 1.0000 0.0000
C 4 5.5678 1.0000 2.0000 0.0000
C 5 4.8715 1.0000 1.4142 1.4142 0.0000
C 6 4.5020 1.0000 1.4142 1.4142 2.0000 0.0000
C 7 3.4641 1.7320 1.0000 2.6457 1.5060 2.3942
C 8 3.0000 1.7320 1.0000 2.6457 2.3942 1.5060
C 9 1.7320 3.0000 2.0000 4.0000 3.1623 3.1623
C 10 2.6457 2.6457 1.7320 3.6055 2.5036 3.1196
C 11 2.0000 2.6457 1.7320 3.6055 3.1196 2.5036
C 12 1.0000 4.0000 3.0000 5.0000 4.1231 4.1231
H 13 5.6972 1.1766 2.0939 0.6200 1.0698 1.9038
H 14 6.1810 1.6200 2.6200 0.6200 1.9038 1.9038
H 15 4.3054 1.1766 1.0698 1.9038 0.6200 2.0939
H 16 5.1410 1.6200 1.9038 1.9038 0.6200 2.6200
H 17 5.4494 1.1766 1.9038 1.0698 0.6200 2.0939
H 18 5.1218 1.1766 1.9038 1.0698 2.0939 0.6200
H 19 4.5627 1.6200 1.9038 1.9038 2.6200 0.6200
H 20 3.8823 1.1766 1.0698 1.9038 2.0939 0.6200
H 21 5.5055 1.1766 2.0939 0.6200 1.9038 1.0698
H 22 4.0130 1.8397 1.4158 2.6009 1.2564 2.6815
H 23 3.3533 1.8397 1.4158 2.6009 2.6815 1.2564
H 24 2.8292 3.1408 2.2901 4.0601 2.8388 3.6974
H 25 1.7733 3.1408 2.2901 4.0601 3.6974 2.8388
H 26 1.0812 4.5875 3.5889 5.5866 4.6499 4.7402
H 27 1.5968 3.9399 2.9561 4.9303 3.9117 4.2124
H 28 0.6200 5.1927 4.2100 6.1810 5.4494 5.1218
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.7320 0.0000
C 9 1.7320 1.7320 0.0000
C 10 1.0000 2.0000 1.0000 0.0000
C 11 2.0000 1.0000 1.0000 1.7320 0.0000
C 12 2.6457 2.6457 1.0000 1.7320 1.7320 0.0000
H 13 2.5121 2.9083 4.0478 3.5086 3.8024 5.0383
H 14 3.2380 3.2380 4.6200 4.2100 4.2100 5.6200
H 15 0.8901 2.0631 2.5815 1.8848 2.6488 3.5248
H 16 1.6788 2.9035 3.4095 2.6112 3.5256 4.3156
H 17 2.1242 2.8242 3.7556 3.1229 3.6354 4.7270
H 18 2.8242 2.1242 3.7556 3.6354 3.1229 4.7270
H 19 2.9035 1.6788 3.4095 3.5256 2.6112 4.3156
H 20 2.0631 0.8901 2.5815 2.6488 1.8848 3.5248
H 21 2.9083 2.5121 4.0478 3.8024 3.5086 5.0383
H 22 0.6201 2.2901 2.2901 1.4158 2.6200 3.1408
H 23 2.2901 0.6201 2.2901 2.6200 1.4158 3.1408
H 24 1.4158 2.6200 1.4158 0.6201 2.2901 1.8397
H 25 2.6200 1.4158 1.4158 2.2901 0.6201 1.8397
H 26 3.1512 3.2657 1.5967 2.1829 2.3451 0.6200
H 27 2.4059 2.8113 1.0812 1.4155 2.0295 0.6200
H 28 4.0130 3.6200 2.2901 3.1407 2.6200 1.4158
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8768 0.0000
H 15 1.6640 2.4531 0.0000
H 16 1.4142 2.2910 0.8768 0.0000
H 17 0.5374 1.4142 1.2400 0.8768 0.0000
H 18 1.6640 1.4142 2.3532 2.6924 2.0000 0.0000
H 19 2.4531 2.2910 2.6924 3.2400 2.6924 0.8768
H 20 2.2910 2.4531 2.0000 2.6924 2.3532 1.2400
H 21 1.2400 0.8768 2.2910 2.4531 1.6640 0.5374
H 22 2.3258 3.1408 0.6981 1.2096 1.8543 3.0084
H 23 2.9814 3.1408 2.4697 3.2488 3.0084 1.8543
H 24 3.8896 4.6469 2.2268 2.8184 3.4536 4.1880
H 25 4.3138 4.6469 3.2512 4.1273 4.1880 3.4536
H 26 5.5975 6.2062 4.0402 4.7940 5.2619 5.3419
H 27 4.8923 5.5460 3.2954 4.0211 4.5291 4.7911
H 28 6.2978 6.7954 4.8715 5.6916 6.0357 5.7416
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.4142 1.6640 0.0000
H 22 3.2488 2.4697 2.9814 0.0000
H 23 1.2096 0.6981 2.3258 2.8060 0.0000
H 24 4.1273 3.2512 4.3138 1.6200 3.2401 0.0000
H 25 2.8184 2.2268 3.8896 3.2401 1.6200 2.8060
H 26 4.9352 4.1438 5.6443 3.5956 3.7574 2.1356
H 27 4.4862 3.6472 5.0447 2.8161 3.3700 1.3414
H 28 5.1752 4.5020 6.1249 4.5380 3.9665 3.2380
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 2.3980 0.0000
H 27 2.2860 0.7971 0.0000
H 28 2.3716 1.2045 1.9203 0.0000
ATOMIC CHARGES
O 1 -0.3904163550
C 2 -0.0126711589
C 3 -0.0419572517
C 4 -0.0560435776
C 5 -0.0560435776
C 6 -0.0560435776
C 7 -0.0577376175
C 8 -0.0577376175
C 9 -0.0221686855
C 10 -0.0561230201
C 11 -0.0561230201
C 12 0.0692327528
H 13 0.0238039167
H 14 0.0238039167
H 15 0.0238039167
H 16 0.0238039167
H 17 0.0238039167
H 18 0.0238039167
H 19 0.0238039167
H 20 0.0238039167
H 21 0.0238039167
H 22 0.0620553889
H 23 0.0620553889
H 24 0.0621096455
H 25 0.0621096455
H 26 0.0607101856
H 27 0.0607101856
H 28 0.2098470159
BOND ANGLES
28 1 12 HO O3 C3 120.001
1 12 26 O3 C3 HC 79.995
1 12 27 O3 C3 HC 160.002
12 1 28 C3 O3 HO 120.001
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 13 C3 C3 HC 90.000
2 4 14 C3 C3 HC 179.974
2 4 21 C3 C3 HC 90.000
5 2 4 C3 C3 C3 90.000
2 4 13 C3 C3 HC 90.000
2 4 14 C3 C3 HC 179.974
2 4 21 C3 C3 HC 90.000
6 2 4 C3 C3 C3 90.000
2 4 13 C3 C3 HC 90.000
2 4 14 C3 C3 HC 179.974
2 4 21 C3 C3 HC 90.000
3 2 5 Car C3 C3 90.000
2 5 15 C3 C3 HC 90.000
2 5 16 C3 C3 HC 179.974
2 5 17 C3 C3 HC 90.000
4 2 5 C3 C3 C3 90.000
2 5 15 C3 C3 HC 90.000
2 5 16 C3 C3 HC 179.974
2 5 17 C3 C3 HC 90.000
6 2 5 C3 C3 C3 179.974
2 5 15 C3 C3 HC 90.000
2 5 16 C3 C3 HC 179.974
2 5 17 C3 C3 HC 90.000
3 2 6 Car C3 C3 90.000
2 6 18 C3 C3 HC 90.000
2 6 19 C3 C3 HC 179.974
2 6 20 C3 C3 HC 90.000
4 2 6 C3 C3 C3 90.000
2 6 18 C3 C3 HC 90.000
2 6 19 C3 C3 HC 179.974
2 6 20 C3 C3 HC 90.000
5 2 6 C3 C3 C3 179.974
2 6 18 C3 C3 HC 90.000
2 6 19 C3 C3 HC 179.974
2 6 20 C3 C3 HC 90.000
8 3 7 Car Car Car 119.999
3 7 10 Car Car Car 120.001
3 7 22 Car Car HC 120.002
7 3 8 Car Car Car 119.999
3 8 11 Car Car Car 120.001
3 8 23 Car Car HC 120.002
14 4 13 HC C3 HC 90.000
21 4 13 HC C3 HC 179.974
13 4 14 HC C3 HC 90.000
21 4 14 HC C3 HC 90.000
13 4 21 HC C3 HC 179.974
14 4 21 HC C3 HC 90.000
16 5 15 HC C3 HC 90.000
17 5 15 HC C3 HC 179.974
15 5 16 HC C3 HC 90.000
17 5 16 HC C3 HC 90.000
15 5 17 HC C3 HC 179.974
16 5 17 HC C3 HC 90.000
19 6 18 HC C3 HC 90.000
20 6 18 HC C3 HC 179.974
18 6 19 HC C3 HC 90.000
20 6 19 HC C3 HC 90.000
18 6 20 HC C3 HC 179.974
19 6 20 HC C3 HC 90.000
22 7 10 HC Car Car 119.997
7 10 24 Car Car HC 119.997
10 7 22 Car Car HC 119.997
23 8 11 HC Car Car 119.997
8 11 25 Car Car HC 119.997
11 8 23 Car Car HC 119.997
11 9 10 Car Car Car 119.999
9 10 24 Car Car HC 120.002
12 9 10 C3 Car Car 120.001
9 10 24 Car Car HC 120.002
10 9 11 Car Car Car 119.999
9 11 25 Car Car HC 120.002
12 9 11 C3 Car Car 120.001
9 11 25 Car Car HC 120.002
10 9 12 Car Car C3 120.001
9 12 26 Car C3 HC 160.004
9 12 27 Car C3 HC 79.997
11 9 12 Car Car C3 120.001
9 12 26 Car C3 HC 160.004
9 12 27 Car C3 HC 79.997
27 12 26 HC C3 HC 80.007
26 12 27 HC C3 HC 80.007
TORSION ANGLES
28 1 12 9 179.974
28 1 12 26 0.026
28 1 12 27 0.026
4 2 3 7 180.000
4 2 3 8 180.000
5 2 3 7 0.026
5 2 3 8 179.974
6 2 3 7 179.974
6 2 3 8 0.026
3 2 4 13 180.000
3 2 4 14 180.000
3 2 4 21 180.000
5 2 4 13 0.026
5 2 4 14 180.000
5 2 4 21 179.974
6 2 4 13 179.974
6 2 4 14 180.000
6 2 4 21 0.026
3 2 5 15 0.026
3 2 5 16 180.000
3 2 5 17 179.974
4 2 5 15 179.974
4 2 5 16 180.000
4 2 5 17 0.026
6 2 5 15 180.000
6 2 5 16 180.000
6 2 5 17 180.000
3 2 6 18 179.974
3 2 6 19 180.000
3 2 6 20 0.026
4 2 6 18 0.026
4 2 6 19 180.000
4 2 6 20 179.974
5 2 6 18 180.000
5 2 6 19 180.000
5 2 6 20 180.000
2 3 7 10 179.974
2 3 7 22 0.026
8 3 7 10 0.026
8 3 7 22 179.974
2 3 8 11 179.974
2 3 8 23 0.026
7 3 8 11 0.026
7 3 8 23 179.974
3 7 10 9 0.026
3 7 10 24 179.974
22 7 10 9 179.974
22 7 10 24 0.026
3 8 11 9 0.026
3 8 11 25 179.974
23 8 11 9 179.974
23 8 11 25 0.026
11 9 10 7 0.026
11 9 10 24 179.974
12 9 10 7 179.974
12 9 10 24 0.026
10 9 11 8 0.026
10 9 11 25 179.974
12 9 11 8 179.974
12 9 11 25 0.026
10 9 12 1 179.974
10 9 12 26 0.026
10 9 12 27 0.026
11 9 12 1 0.026
11 9 12 26 179.974
11 9 12 27 179.974
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