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Aluminium tri-sec-butoxide |
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ID: API-45472 CAS:2269-22-9 Supplier:APIchem SMILES:[AlH3+3].[O-]C(CC)C.[O-]C(CC)C.[O-]C(CC)C ChemMol.com FORMULA: C12H30AlO3
MASS: 249.3463
EXACT MASS: 249.2010334
INTERATOMIC DISTANCES
Al 1 O 2 O 3 O 4 C 5 C 6
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Al 1 0.0000
O 2 1.0000 0.0000
O 3 1.0001 1.7321 0.0000
O 4 1.0000 1.7320 1.7321 0.0000
C 5 1.7320 1.0000 2.6458 2.0000 0.0000
C 6 1.7321 2.0000 1.0000 2.6458 3.0000 0.0000
C 7 1.7321 2.6458 2.0000 1.0001 3.0000 3.0000
C 8 2.6458 1.7321 3.4642 3.0000 1.0001 3.6056
C 9 2.6458 3.0000 1.7320 3.4641 4.0000 1.0000
C 10 2.6458 3.4641 3.0000 1.7321 3.6056 4.0000
C 11 2.0000 3.0000 1.7320 1.7321 3.6055 2.6457
C 12 2.0000 1.7320 1.7321 3.0000 2.6457 1.0001
C 13 2.0000 1.7320 3.0000 1.7320 1.0000 3.6056
C 14 3.4641 2.6458 4.3590 3.6055 1.7321 4.5826
C 15 3.0000 3.6055 2.0000 3.6056 4.5826 1.7320
C 16 3.4641 4.3589 3.6055 2.6458 4.5826 4.5826
H 17 1.2347 0.8743 2.2146 1.3800 0.6200 2.7431
H 18 1.2347 1.3800 0.8743 2.2146 2.3800 0.6201
H 19 1.2347 2.2146 1.3800 0.8744 2.7431 2.3800
H 20 3.1512 3.8917 3.5889 2.1829 3.8981 4.5875
H 21 2.4059 3.1021 2.9561 1.4155 3.1102 3.9399
H 22 2.8114 2.9561 2.0296 3.7221 3.9399 1.0812
H 23 3.2657 3.5889 2.3451 4.0762 4.5875 1.5967
H 24 3.1512 2.1829 3.8918 3.5889 1.5968 3.8982
H 25 2.4059 1.4156 3.1022 2.9561 1.0813 3.1102
H 26 1.4956 2.4825 1.1121 1.5201 3.1879 2.0403
H 27 2.3716 3.3533 1.8396 2.2901 4.0601 2.6008
H 28 2.5558 3.5505 2.3520 2.1115 4.0750 3.2566
H 29 1.4956 1.1121 1.5201 2.4825 2.0403 1.1767
H 30 2.3716 1.8397 2.2901 3.3533 2.6008 1.6200
H 31 2.5558 2.3520 2.1114 3.5505 3.2566 1.1766
H 32 1.4955 1.5200 2.4825 1.1120 1.1766 3.1879
H 33 2.3715 2.2901 3.3533 1.8396 1.6200 4.0601
H 34 2.5558 2.1114 3.5505 2.3520 1.1766 4.0751
H 35 3.1995 2.5121 4.1518 3.1879 1.5201 4.5068
H 36 4.0130 3.2380 4.9340 4.0601 2.2901 5.1928
H 37 3.8121 2.9083 4.6403 4.0750 2.1115 4.7391
H 38 3.5505 4.0750 2.5557 4.2047 5.0675 2.1114
H 39 3.3533 4.0601 2.3715 3.8242 5.0104 2.2900
H 40 2.4825 3.1879 1.4955 3.0148 4.1339 1.5200
H 41 3.1995 4.1517 3.1879 2.5121 4.5067 4.1339
H 42 4.0130 4.9340 4.0601 3.2380 5.1927 5.0104
H 43 3.8121 4.6403 4.0750 2.9083 4.7390 5.0675
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.0001 0.0000
C 9 3.6055 4.5826 0.0000
C 10 1.0000 4.5827 4.5826 0.0000
C 11 1.0000 4.5826 3.0000 1.7320 0.0000
C 12 3.6056 3.0000 1.7321 4.5826 3.4641 0.0000
C 13 2.6458 1.7321 4.5826 3.0000 3.4641 3.4641
C 14 4.5826 1.0000 5.5678 5.0001 5.2915 4.0000
C 15 3.4641 5.2915 1.0000 4.3589 2.6457 2.6458
C 16 1.7320 5.5678 5.0000 1.0000 2.0000 5.2915
H 17 2.3801 1.6200 3.7289 3.0074 3.0074 2.6008
H 18 2.7431 3.0074 1.6200 3.7289 2.6009 0.8743
H 19 0.6200 3.7290 3.0074 1.6200 0.8743 3.0074
H 20 1.5967 4.8385 5.1957 0.6200 2.3451 5.1245
H 21 1.0812 4.0631 4.6339 0.6200 2.0295 4.3997
H 22 4.0024 4.3998 0.6201 4.9969 3.4978 1.4156
H 23 4.1713 5.1246 0.6200 5.1332 3.4978 2.1829
H 24 4.5876 0.6200 4.8385 5.1958 5.1246 3.1671
H 25 3.9400 0.6201 4.0630 4.6340 4.3998 2.4266
H 26 1.1766 4.1340 2.4825 2.1114 0.6200 2.8442
H 27 1.6199 5.0105 2.7431 2.2900 0.6200 3.5192
H 28 1.1766 5.0676 3.5505 1.5200 0.6200 4.0841
H 29 3.1880 2.4825 2.1115 4.1339 3.1995 0.6200
H 30 4.0601 2.7431 2.2901 5.0104 4.0130 0.6200
H 31 4.0750 3.5505 1.5201 5.0675 3.8121 0.6200
H 32 2.0403 2.1115 4.1339 2.4825 2.8441 3.1995
H 33 2.6009 2.2901 5.0104 2.7431 3.5191 4.0130
H 34 3.2567 1.5201 5.0675 3.5505 4.0841 3.8121
H 35 4.1340 1.1766 5.5055 4.4739 4.9081 4.0477
H 36 5.0105 1.6199 6.1810 5.3371 5.7745 4.6200
H 37 5.0676 1.1766 5.6973 5.5456 5.7167 4.0478
H 38 4.0840 5.7167 1.1766 4.9753 3.2566 2.9083
H 39 3.5191 5.7745 1.6199 4.3317 2.6008 3.2380
H 40 2.8441 4.9081 1.1766 3.7437 2.0403 2.5121
H 41 1.5200 5.5056 4.4739 1.1766 1.4956 4.9081
H 42 2.2900 6.1810 5.3371 1.6199 2.3716 5.7745
H 43 2.1114 5.6972 5.5456 1.1766 2.5558 5.7166
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 2.0000 0.0000
C 15 5.0000 6.2450 0.0000
C 16 4.0000 6.0000 4.5826 0.0000
H 17 0.8743 2.2901 4.2029 3.9755 0.0000
H 18 3.0074 3.9755 2.2901 4.4187 2.1385 0.0000
H 19 2.6009 4.4187 2.9435 2.2901 2.1386 2.1385
H 20 3.1671 5.1440 4.9779 1.0813 3.3326 4.2849
H 21 2.4267 4.4225 4.5429 1.5968 2.5378 3.5831
H 22 4.6339 5.3984 1.5968 5.4895 3.7617 1.6310
H 23 5.1957 6.1177 1.0813 5.4895 4.3378 2.2128
H 24 2.3452 1.0813 5.6193 6.1775 2.2128 3.3326
H 25 2.0296 1.5968 4.8262 5.5909 1.6310 2.5377
H 26 3.1995 4.9081 2.2884 2.5558 2.6217 1.9818
H 27 4.0130 5.7745 2.2146 2.3716 3.4849 2.7014
H 28 3.8121 5.7167 3.0874 1.4956 3.4619 3.2203
H 29 2.8441 3.4769 2.9083 4.9081 1.9817 0.6950
H 30 3.5191 3.7289 3.2380 5.7745 2.7014 1.4158
H 31 4.0840 4.5475 2.5121 5.7166 3.2203 1.3470
H 32 0.6200 2.5559 4.4738 3.4769 0.6950 2.6216
H 33 0.6200 2.3716 5.3371 3.7289 1.4158 3.4849
H 34 0.6200 1.4956 5.5456 4.5475 1.3470 3.4618
H 35 1.4956 0.6200 6.1022 5.4719 1.9721 3.8878
H 36 2.3716 0.6200 6.8428 6.3328 2.8059 4.5826
H 37 2.5558 0.6200 6.4446 6.5443 2.7145 4.1549
H 38 5.5456 6.6898 0.6200 5.1724 4.7270 2.7145
H 39 5.3370 6.7055 0.6200 4.4186 4.5826 2.8059
H 40 4.4738 5.8323 0.6200 4.0019 3.7086 1.9721
H 41 4.0478 6.0320 4.0019 0.6200 3.8878 4.0348
H 42 4.6200 6.6200 4.8212 0.6200 4.5826 4.9003
H 43 4.0477 6.0320 5.1724 0.6200 4.1548 4.8516
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.2128 0.0000
H 21 1.6309 0.7971 0.0000
H 22 3.3874 5.5990 4.9852 0.0000
H 23 3.5854 5.7504 5.2160 0.7971 0.0000
H 24 4.2850 5.4581 4.6813 4.5826 5.3421 0.0000
H 25 3.5831 4.9605 4.1672 3.8382 4.5826 0.7971
H 26 0.6949 2.7298 2.2545 2.9394 3.0223 4.6468
H 27 1.4157 2.8867 2.6367 3.3004 3.1680 5.5226
H 28 1.3470 2.0775 1.9808 4.0740 4.0129 5.6301
H 29 2.6217 4.6468 3.8967 1.9300 2.6421 2.7306
H 30 3.4849 5.5225 4.7686 1.8777 2.6726 2.7986
H 31 3.4619 5.6300 4.9295 1.0254 1.8217 3.6569
H 32 1.9817 2.7306 1.9516 4.2492 4.7529 2.7299
H 33 2.7014 2.7986 2.1323 5.1153 5.6293 2.8867
H 34 3.2203 3.6569 2.9559 5.0654 5.6718 2.0775
H 35 4.0348 4.5806 3.8817 5.4046 6.0827 1.5201
H 36 4.9004 5.4181 4.7385 6.0177 6.7344 1.6310
H 37 4.8517 5.7192 4.9818 5.4629 6.2146 0.8924
H 38 3.5606 5.5938 5.1628 1.6344 0.8924 5.9994
H 39 3.0713 4.9407 4.5961 2.2128 1.6310 6.1354
H 40 2.3279 4.3633 3.9230 1.7880 1.5201 5.2847
H 41 1.9721 1.5201 1.7880 4.9887 4.9389 6.0999
H 42 2.8059 1.6309 2.2128 5.8602 5.7867 6.7888
H 43 2.7145 0.8924 1.6343 6.0126 6.0535 6.3152
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 3.8967 0.0000
H 27 4.7686 0.8768 0.0000
H 28 4.9296 1.2399 0.8768 0.0000
H 29 1.9515 2.5904 3.3596 3.8121 0.0000
H 30 2.1322 3.3953 4.1077 4.6314 0.8768 0.0000
H 31 2.9559 3.1995 3.7750 4.4267 1.2399 0.8768
H 32 2.2546 2.5904 3.3952 3.1995 2.5904 3.3596
H 33 2.6368 3.3596 4.1077 3.7750 3.3952 4.1077
H 34 1.9809 3.8121 4.6314 4.4268 3.1995 3.7750
H 35 1.7880 4.5768 5.4253 5.2915 3.4769 3.8671
H 36 2.2128 5.4253 6.2815 6.1664 4.0948 4.3433
H 37 1.6344 5.2915 6.1664 6.1749 3.5858 3.6910
H 38 5.2168 2.9083 2.8008 3.6772 3.2689 3.4558
H 39 5.3388 2.3805 2.0699 2.9378 3.4558 3.8389
H 40 4.4876 1.6685 1.6532 2.5121 2.6458 3.1297
H 41 5.4600 2.0939 1.7876 0.9262 4.5768 5.4253
H 42 6.1910 2.9702 2.6200 1.7876 5.4253 6.2815
H 43 5.7856 3.0738 2.9702 2.0939 5.2915 6.1664
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 3.8121 0.0000
H 33 4.6314 0.8768 0.0000
H 34 4.4267 1.2400 0.8768 0.0000
H 35 4.6312 2.0940 1.7876 0.9262 0.0000
H 36 5.1662 2.9703 2.6200 1.7875 0.8768 0.0000
H 37 4.5475 3.0739 2.9703 2.0939 1.2399 0.8768
H 38 2.6458 5.0383 5.9079 6.0738 6.5859 7.2968
H 39 3.1297 4.7784 5.6199 5.9079 6.5219 7.2919
H 40 2.5278 3.9261 4.7785 5.0383 5.6451 6.4167
H 41 5.2915 3.4769 3.8671 4.6313 5.5417 6.4152
H 42 6.1664 4.0948 4.3433 5.1662 6.0910 6.9507
H 43 6.1748 3.5857 3.6909 4.5475 5.4719 6.3105
H 37 H 38 H 39 H 40 H 41 H 42
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H 37 0.0000
H 38 6.8485 0.0000
H 39 6.9399 0.8768 0.0000
H 40 6.0772 1.2399 0.8768 0.0000
H 41 6.5443 4.5826 3.8131 3.4350 0.0000
H 42 7.1636 5.3850 4.5826 4.2731 0.8768 0.0000
H 43 6.6028 5.7685 5.0277 4.5826 1.2399 0.8768
H 43
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H 43 0.0000
ATOMIC CHARGES
Al 1 0.0000000000
O 2 -0.8535648164
O 3 -0.8535648164
O 4 -0.8535648164
C 5 -0.1299564532
C 6 -0.1299564532
C 7 -0.1299564532
C 8 -0.0685560095
C 9 -0.0685560095
C 10 -0.0685560095
C 11 -0.0777226085
C 12 -0.0777226085
C 13 -0.0777226085
C 14 -0.0662455442
C 15 -0.0662455442
C 16 -0.0662455442
H 17 0.0108197534
H 18 0.0108197534
H 19 0.0108197534
H 20 0.0252450843
H 21 0.0252450843
H 22 0.0252450843
H 23 0.0252450843
H 24 0.0252450843
H 25 0.0252450843
H 26 0.0219651725
H 27 0.0219651725
H 28 0.0219651725
H 29 0.0219651725
H 30 0.0219651725
H 31 0.0219651725
H 32 0.0219651725
H 33 0.0219651725
H 34 0.0219651725
H 35 0.0229466641
H 36 0.0229466641
H 37 0.0229466641
H 38 0.0229466641
H 39 0.0229466641
H 40 0.0229466641
H 41 0.0229466641
H 42 0.0229466641
H 43 0.0229466641
BOND ANGLES
13 5 8 C3 C3 C3 119.998
5 8 14 C3 C3 C3 120.001
5 8 24 C3 C3 HC 159.993
5 8 25 C3 C3 HC 79.996
17 5 8 HC C3 C3 179.974
5 8 14 C3 C3 C3 120.001
5 8 24 C3 C3 HC 159.993
5 8 25 C3 C3 HC 79.996
8 5 13 C3 C3 C3 119.998
5 13 32 C3 C3 HC 90.000
5 13 33 C3 C3 HC 179.974
5 13 34 C3 C3 HC 90.000
17 5 13 HC C3 C3 59.998
5 13 32 C3 C3 HC 90.000
5 13 33 C3 C3 HC 179.974
5 13 34 C3 C3 HC 90.000
8 5 17 C3 C3 HC 179.974
13 5 17 C3 C3 HC 59.998
12 6 9 C3 C3 C3 120.001
6 9 15 C3 C3 C3 119.999
6 9 22 C3 C3 HC 79.999
6 9 23 C3 C3 HC 159.996
18 6 9 HC C3 C3 179.974
6 9 15 C3 C3 C3 119.999
6 9 22 C3 C3 HC 79.999
6 9 23 C3 C3 HC 159.996
9 6 12 C3 C3 C3 120.001
6 12 29 C3 C3 HC 90.004
6 12 30 C3 C3 HC 179.974
6 12 31 C3 C3 HC 89.996
18 6 12 HC C3 C3 59.995
6 12 29 C3 C3 HC 90.004
6 12 30 C3 C3 HC 179.974
6 12 31 C3 C3 HC 89.996
9 6 18 C3 C3 HC 179.974
12 6 18 C3 C3 HC 59.995
11 7 10 C3 C3 C3 120.001
7 10 16 C3 C3 C3 120.001
7 10 20 C3 C3 HC 159.996
7 10 21 C3 C3 HC 79.997
19 7 10 HC C3 C3 179.974
7 10 16 C3 C3 C3 120.001
7 10 20 C3 C3 HC 159.996
7 10 21 C3 C3 HC 79.997
10 7 11 C3 C3 C3 120.001
7 11 26 C3 C3 HC 89.999
7 11 27 C3 C3 HC 179.974
7 11 28 C3 C3 HC 90.001
19 7 11 HC C3 C3 59.999
7 11 26 C3 C3 HC 89.999
7 11 27 C3 C3 HC 179.974
7 11 28 C3 C3 HC 90.001
10 7 19 C3 C3 HC 179.974
11 7 19 C3 C3 HC 59.999
24 8 14 HC C3 C3 80.006
8 14 35 C3 C3 HC 89.999
8 14 36 C3 C3 HC 179.974
8 14 37 C3 C3 HC 90.001
25 8 14 HC C3 C3 160.003
8 14 35 C3 C3 HC 89.999
8 14 36 C3 C3 HC 179.974
8 14 37 C3 C3 HC 90.001
14 8 24 C3 C3 HC 80.006
25 8 24 HC C3 HC 79.997
14 8 25 C3 C3 HC 160.003
24 8 25 HC C3 HC 79.997
22 9 15 HC C3 C3 160.003
9 15 38 C3 C3 HC 90.001
9 15 39 C3 C3 HC 179.974
9 15 40 C3 C3 HC 89.999
23 9 15 HC C3 C3 80.006
9 15 38 C3 C3 HC 90.001
9 15 39 C3 C3 HC 179.974
9 15 40 C3 C3 HC 89.999
15 9 22 C3 C3 HC 160.003
23 9 22 HC C3 HC 79.997
15 9 23 C3 C3 HC 80.006
22 9 23 HC C3 HC 79.997
20 10 16 HC C3 C3 80.004
10 16 41 C3 C3 HC 90.001
10 16 42 C3 C3 HC 179.974
10 16 43 C3 C3 HC 89.999
21 10 16 HC C3 C3 160.002
10 16 41 C3 C3 HC 90.001
10 16 42 C3 C3 HC 179.974
10 16 43 C3 C3 HC 89.999
16 10 20 C3 C3 HC 80.004
21 10 20 HC C3 HC 79.999
16 10 21 C3 C3 HC 160.002
20 10 21 HC C3 HC 79.999
27 11 26 HC C3 HC 90.000
28 11 26 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
28 11 27 HC C3 HC 90.000
26 11 28 HC C3 HC 179.974
27 11 28 HC C3 HC 90.000
30 12 29 HC C3 HC 90.000
31 12 29 HC C3 HC 179.974
29 12 30 HC C3 HC 90.000
31 12 30 HC C3 HC 90.000
29 12 31 HC C3 HC 179.974
30 12 31 HC C3 HC 90.000
33 13 32 HC C3 HC 90.000
34 13 32 HC C3 HC 179.974
32 13 33 HC C3 HC 90.000
34 13 33 HC C3 HC 90.000
32 13 34 HC C3 HC 179.974
33 13 34 HC C3 HC 90.000
36 14 35 HC C3 HC 90.000
37 14 35 HC C3 HC 179.974
35 14 36 HC C3 HC 90.000
37 14 36 HC C3 HC 90.000
35 14 37 HC C3 HC 179.974
36 14 37 HC C3 HC 90.000
39 15 38 HC C3 HC 90.000
40 15 38 HC C3 HC 179.974
38 15 39 HC C3 HC 90.000
40 15 39 HC C3 HC 90.000
38 15 40 HC C3 HC 179.974
39 15 40 HC C3 HC 90.000
42 16 41 HC C3 HC 90.000
43 16 41 HC C3 HC 179.974
41 16 42 HC C3 HC 90.000
43 16 42 HC C3 HC 90.000
41 16 43 HC C3 HC 179.974
42 16 43 HC C3 HC 90.000
TORSION ANGLES
2 5 8 14 179.974
2 5 8 24 0.026
2 5 8 25 0.026
13 5 8 14 0.026
13 5 8 24 179.974
13 5 8 25 179.974
17 5 8 14 0.026
17 5 8 24 179.974
17 5 8 25 179.974
2 5 13 32 0.026
2 5 13 33 180.000
2 5 13 34 179.974
8 5 13 32 179.974
8 5 13 33 180.000
8 5 13 34 0.026
17 5 13 32 0.026
17 5 13 33 180.000
17 5 13 34 179.974
3 6 9 15 0.026
3 6 9 22 179.974
3 6 9 23 179.974
12 6 9 15 179.974
12 6 9 22 0.026
12 6 9 23 0.026
18 6 9 15 179.974
18 6 9 22 0.026
18 6 9 23 0.026
3 6 12 29 0.026
3 6 12 30 179.974
3 6 12 31 179.974
9 6 12 29 179.974
9 6 12 30 0.026
9 6 12 31 0.026
18 6 12 29 0.026
18 6 12 30 179.974
18 6 12 31 179.974
4 7 10 16 179.974
4 7 10 20 0.026
4 7 10 21 0.026
11 7 10 16 0.026
11 7 10 20 179.974
11 7 10 21 179.974
19 7 10 16 180.000
19 7 10 20 180.000
19 7 10 21 180.000
4 7 11 26 0.026
4 7 11 27 0.026
4 7 11 28 179.974
10 7 11 26 179.974
10 7 11 27 179.974
10 7 11 28 0.026
19 7 11 26 0.026
19 7 11 27 0.026
19 7 11 28 179.974
5 8 14 35 0.026
5 8 14 36 0.026
5 8 14 37 179.974
24 8 14 35 179.974
24 8 14 36 179.974
24 8 14 37 0.026
25 8 14 35 179.974
25 8 14 36 179.974
25 8 14 37 0.026
6 9 15 38 179.974
6 9 15 39 0.026
6 9 15 40 0.026
22 9 15 38 0.026
22 9 15 39 179.974
22 9 15 40 179.974
23 9 15 38 0.026
23 9 15 39 179.974
23 9 15 40 179.974
7 10 16 41 0.026
7 10 16 42 179.974
7 10 16 43 179.974
20 10 16 41 179.974
20 10 16 42 0.026
20 10 16 43 0.026
21 10 16 41 179.974
21 10 16 42 0.026
21 10 16 43 0.026
CHIRAL ATOMS
C 5 is chiral: counterclockwise
C 6 is chiral: counterclockwise
C 7 is chiral: counterclockwise
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