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Fenozan
3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid |
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ID: BBC/536 CAS:20170-32-5 Supplier:Aronis SMILES:c1(c(C(C)(C)C)cc(cc1C(C)(C)C)CCC(=O)O)O FORMULA: C17H26O3
MASS: 278.3865
EXACT MASS: 278.1881947
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5648 0.0000
C 3 1.5600 2.6885 0.0000
C 4 2.3051 3.6835 1.1056 0.0000
C 5 2.3148 1.0994 3.6834 4.5945 0.0000
C 6 2.7209 1.5784 3.1015 4.2071 2.3365 0.0000
C 7 2.7361 3.1520 1.5599 2.3050 4.2514 2.7208
C 8 6.7864 6.4120 5.8839 6.5361 7.3224 4.9942
C 9 3.1520 2.7361 2.6885 3.6835 3.7316 1.5783
O 10 7.3396 6.6906 6.6694 7.4514 7.4690 5.1527
O 11 1.5271 2.6696 2.6986 2.9163 2.8824 4.1112
C 12 5.4760 5.2112 4.5490 5.2252 6.1799 3.8989
C 13 4.6930 4.1403 4.1040 4.9902 5.0278 2.6985
O 14 7.6967 7.5067 6.6101 7.0954 8.4707 6.1713
C 15 3.2277 4.6921 2.1738 1.0682 5.5424 5.2753
C 16 1.8711 3.4287 1.5769 1.1244 4.1410 4.3548
C 17 3.1146 4.2374 1.5835 1.1337 5.2596 4.3572
C 18 3.2570 2.1678 4.7061 5.5617 1.0687 3.2484
C 19 3.0997 1.5615 4.2133 5.2371 1.1122 1.9123
C 20 1.8722 1.5509 3.4227 4.1354 1.1113 3.1067
C 7 C 8 C 9 O 10 O 11 C 12
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C 7 0.0000
C 8 4.3272 0.0000
C 9 1.5648 3.7126 0.0000
O 10 5.1617 1.3306 4.1878 0.0000
O 11 4.1351 8.2980 4.6791 8.8666 0.0000
C 12 2.9940 1.3355 2.4767 2.3035 6.9793 0.0000
C 13 2.6940 2.2958 1.5411 2.6467 6.2201 1.3180
O 14 5.0650 1.3179 4.7714 2.3013 9.1706 2.2957
C 15 3.2276 7.2712 4.6921 8.2774 3.4652 6.0009
C 16 3.1071 7.4308 4.2318 8.2448 1.9237 6.0997
C 17 1.8699 5.7168 3.4280 6.7474 3.9886 4.4584
C 18 5.3196 8.2327 4.7317 8.2714 3.4616 7.1425
C 19 4.3931 6.8026 3.4827 6.7747 3.9339 5.7815
C 20 4.3754 7.9475 4.2478 8.2404 1.8901 6.7224
C 13 O 14 C 15 C 16 C 17 C 18
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C 13 0.0000
O 14 3.4973 0.0000
C 15 5.9171 7.6871 0.0000
C 16 5.6776 8.0877 1.5509 0.0000
C 17 4.4799 6.1412 1.5577 2.2581 0.0000
C 18 5.9403 9.4196 6.4608 4.9927 6.2887 0.0000
C 19 4.5289 8.0257 6.2528 4.9708 5.7209 1.5162
C 20 5.6863 9.0133 4.9627 3.4553 4.9867 1.5817
C 19 C 20
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C 19 0.0000
C 20 2.2234 0.0000
ATOMIC CHARGES
C 1 0.1876163065
C 2 0.0154826934
C 3 0.0154826934
C 4 0.0219524787
C 5 0.0219524787
C 6 -0.0054041213
C 7 -0.0054041213
C 8 0.3652023403
C 9 -0.0220481501
O 10 -0.2456417904
O 11 -0.2872481969
C 12 0.1187173588
C 13 0.0381391111
O 14 -0.2456417904
C 15 0.0044737849
C 16 0.0044737849
C 17 0.0044737849
C 18 0.0044737849
C 19 0.0044737849
C 20 0.0044737849
BOND ANGLES
3 1 2 Car Car Car 118.719
1 2 5 Car Car C3 119.627
1 2 6 Car Car Car 119.913
11 1 2 O3 Car Car 119.397
1 2 5 Car Car C3 119.627
1 2 6 Car Car Car 119.913
2 1 3 Car Car Car 118.719
1 3 4 Car Car C3 118.719
1 3 7 Car Car Car 122.560
11 1 3 O3 Car Car 121.884
1 3 4 Car Car C3 118.719
1 3 7 Car Car Car 122.560
2 1 11 Car Car O3 119.397
3 1 11 Car Car O3 121.884
6 2 5 Car Car C3 120.461
2 5 18 Car C3 C3 177.888
2 5 19 Car C3 C3 89.823
2 5 20 Car C3 C3 89.099
5 2 6 C3 Car Car 120.461
2 6 9 Car Car Car 120.173
7 3 4 Car Car C3 118.721
3 4 15 Car C3 C3 179.974
3 4 16 Car C3 C3 90.000
3 4 17 Car C3 C3 90.000
4 3 7 C3 Car Car 118.721
3 7 9 Car Car Car 118.721
16 4 15 C3 C3 C3 90.000
17 4 15 C3 C3 C3 90.000
15 4 16 C3 C3 C3 90.000
17 4 16 C3 C3 C3 179.974
15 4 17 C3 C3 C3 90.000
16 4 17 C3 C3 C3 179.974
19 5 18 C3 C3 C3 88.065
20 5 18 C3 C3 C3 93.013
18 5 19 C3 C3 C3 88.065
20 5 19 C3 C3 C3 178.922
18 5 20 C3 C3 C3 93.013
19 5 20 C3 C3 C3 178.922
10 8 12 O.co2 Cac C3 119.536
8 12 13 Cac C3 C3 119.810
14 8 12 O.co2 Cac C3 119.808
8 12 13 Cac C3 C3 119.810
12 8 10 C3 Cac O.co2 119.536
14 8 10 O.co2 Cac O.co2 120.656
12 8 14 C3 Cac O.co2 119.808
10 8 14 O.co2 Cac O.co2 120.656
TORSION ANGLES
3 1 2 5 179.974
3 1 2 6 0.026
11 1 2 5 0.026
11 1 2 6 179.974
2 1 3 4 179.974
2 1 3 7 0.026
11 1 3 4 0.026
11 1 3 7 179.974
1 2 5 18 179.974
1 2 5 19 179.974
1 2 5 20 0.026
6 2 5 18 0.026
6 2 5 19 0.026
6 2 5 20 179.974
1 2 6 9 0.026
5 2 6 9 179.974
1 3 4 15 180.000
1 3 4 16 0.026
1 3 4 17 179.974
7 3 4 15 180.000
7 3 4 16 179.974
7 3 4 17 0.026
1 3 7 9 0.026
4 3 7 9 179.974
2 6 9 7 0.026
2 6 9 13 179.974
3 7 9 6 0.026
3 7 9 13 179.974
10 8 12 13 0.026
14 8 12 13 179.974
6 9 13 12 179.974
7 9 13 12 0.026
8 12 13 9 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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