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5-(1,1-Dimethyl-heptyl)-benzene-1,3-diol |
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ID: API-9486 CAS:56469-10-4 Supplier:APIchem SMILES:Oc1cc(C(CCCCCC)(C)C)cc(O)c1 ChemMol.com FORMULA: C15H24O2
MASS: 236.3499
EXACT MASS: 236.1776300
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.4641 0.0000
C 3 3.4641 3.4641 0.0000
C 4 4.3589 4.3589 1.0000 0.0000
C 5 5.1962 4.5826 1.7321 1.0001 0.0000
C 6 2.6457 2.6458 1.0000 2.0000 2.6458 0.0000
C 7 6.0828 5.5678 2.6458 1.7321 1.0000 3.6056
C 8 4.0576 3.0880 1.0000 1.4142 1.5060 1.4142
C 9 3.0880 4.0576 1.0000 1.4142 2.3942 1.4142
C 10 6.9282 6.0000 3.4641 2.6458 1.7320 4.3589
C 11 3.0000 1.7320 1.7321 2.6458 3.0000 1.0001
C 12 1.7320 3.0000 1.7320 2.6457 3.4641 1.0000
C 13 7.8102 7.0000 4.3589 3.4641 2.6457 5.2915
C 14 1.0000 2.6458 2.6457 3.6055 4.3589 1.7320
C 15 2.6458 1.0000 2.6458 3.6056 4.0000 1.7321
C 16 8.6602 7.5498 5.1962 4.3589 3.4641 6.0828
C 17 1.7320 1.7321 3.0000 4.0000 4.5826 2.0000
H 18 4.8281 4.9779 1.5967 0.6200 1.0813 2.5913
H 19 4.0506 4.5429 1.0812 0.6199 1.5968 1.9883
H 20 4.8211 3.9716 1.4156 1.0813 0.6200 2.1997
H 21 5.6149 4.6148 2.1830 1.5969 0.6200 2.9968
H 22 6.5338 6.1774 3.1512 2.1829 1.5967 4.1347
H 23 5.7469 5.5908 2.4059 1.4155 1.0812 3.4019
H 24 3.6933 4.5353 1.1766 1.0698 2.0632 1.9038
H 25 3.0021 4.4985 1.6200 1.9038 2.9036 1.9038
H 26 2.4900 3.6234 1.1766 1.9038 2.8243 1.0698
H 27 3.6233 2.4901 1.1766 1.9038 2.1242 1.0698
H 28 4.4984 3.0021 1.6200 1.9038 1.6788 1.9038
H 29 4.5352 3.6933 1.1766 1.0698 0.8901 1.9038
H 30 6.5470 5.4216 3.1022 2.4060 1.4156 3.9317
H 31 7.3422 6.1381 3.8918 3.1513 2.1829 4.7288
H 32 3.6200 1.8397 1.8397 2.6009 2.7431 1.4158
H 33 1.8397 3.6200 1.8396 2.6008 3.5192 1.4157
H 34 8.2505 7.5856 4.8281 3.8917 3.1512 5.7858
H 35 7.4596 6.9193 4.0506 3.1021 2.4059 5.0192
H 36 8.3675 7.0617 4.9156 4.1517 3.1995 5.7523
H 37 9.2024 7.9350 5.7415 4.9341 4.0130 6.6019
H 38 8.9863 8.0561 5.5322 4.6403 3.8121 6.4560
H 39 1.8396 1.8397 3.6200 4.6200 5.1927 2.6200
H 40 0.6200 3.5191 4.0130 4.9340 5.7415 3.1407
H 41 3.5191 0.6200 4.0131 4.9340 5.1927 3.1408
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.5036 0.0000
C 9 3.1197 2.0000 0.0000
C 10 1.0000 3.0880 4.0576 0.0000
C 11 4.0000 1.5060 2.3942 4.5826 0.0000
C 12 4.3589 2.3942 1.5060 5.1962 1.7321 0.0000
C 13 1.7320 4.0664 4.8440 1.0000 5.5678 6.0828
C 14 5.2915 3.1196 2.5036 6.0828 2.0000 1.0000
C 15 5.0000 2.5036 3.1197 5.5678 1.0000 2.0000
C 16 2.6457 4.7753 5.7616 1.7320 6.2450 6.9282
C 17 5.5678 3.1623 3.1623 6.2450 1.7321 1.7320
H 18 1.4156 1.9934 1.7679 2.4059 3.2657 3.1512
H 19 2.1829 1.8412 0.9736 3.1512 2.8113 2.4059
H 20 1.5967 0.9207 2.2716 2.1829 2.4267 3.1022
H 21 1.0812 1.6769 2.9528 1.4155 3.1671 3.8918
H 22 0.6200 3.1020 3.4983 1.0813 4.5875 4.8281
H 23 0.6200 2.5055 2.7017 1.5968 3.9399 4.0506
H 24 2.6489 2.0939 0.6200 3.6234 2.8243 2.1242
H 25 3.5257 2.6200 0.6200 4.4985 2.9036 1.6788
H 26 3.6355 2.0939 0.6200 4.5353 2.0632 0.8901
H 27 3.1229 0.6200 2.0939 3.6933 0.8901 2.0631
H 28 2.6112 0.6200 2.6200 3.0021 1.6788 2.9035
H 29 1.8848 0.6200 2.0939 2.4901 2.1242 2.8242
H 30 1.0813 2.5953 3.8095 0.6200 4.0630 4.8211
H 31 1.5968 3.3854 4.5641 0.6200 4.8385 5.6149
H 32 3.7289 1.2564 2.6815 4.2029 0.6200 2.2901
H 33 4.3318 2.6814 1.2564 5.2330 2.2901 0.6200
H 34 2.1828 4.6120 5.2298 1.5967 6.1176 6.5338
H 35 1.4155 3.8942 4.4329 1.0812 5.3983 5.7469
H 36 2.5121 4.3985 5.5659 1.5200 5.8323 6.6400
H 37 3.2380 5.2626 6.3431 2.2901 6.7056 7.4716
H 38 2.9083 5.1990 6.0151 2.1114 6.6898 7.2581
H 39 6.1810 3.7556 3.7556 6.8428 2.2901 2.2901
H 40 6.6486 4.5352 3.6933 7.4716 3.3533 2.2901
H 41 6.1810 3.6933 4.5353 6.6200 2.2901 3.3533
C 13 C 14 C 15 C 16 C 17 H 18
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C 13 0.0000
C 14 7.0000 0.0000
C 15 6.5574 1.7321 0.0000
C 16 1.0000 7.8102 7.2111 0.0000
C 17 7.2111 1.0000 1.0001 7.9373 0.0000
H 18 3.1022 4.1347 4.2225 4.0507 4.5875 0.0000
H 19 3.8917 3.4019 3.6997 4.8281 3.9399 0.7971
H 20 3.1512 3.9317 3.4240 3.8917 4.0630 1.4515
H 21 2.4059 4.7288 4.1528 3.1021 4.8385 1.6889
H 22 1.4156 5.7858 5.5866 2.4059 6.1177 1.7320
H 23 2.1829 5.0192 4.9303 3.1512 5.3983 0.9350
H 24 4.3461 3.1229 3.6355 5.2916 3.7556 1.2440
H 25 5.2189 2.6112 3.5257 6.1678 3.4095 2.1183
H 26 5.3674 1.8848 2.6489 6.2579 2.5815 2.3393
H 27 4.6776 2.6488 1.8848 5.3636 2.5815 2.5140
H 28 4.0016 3.5256 2.6112 4.6051 3.4095 2.4209
H 29 3.4584 3.6354 3.1229 4.1962 3.7556 1.5478
H 30 1.5967 5.6637 5.0342 2.1828 5.7557 2.3122
H 31 1.0812 6.4608 5.7988 1.4155 6.5416 2.9753
H 32 5.2004 2.6200 1.4158 5.8142 2.2901 3.2087
H 33 6.0634 1.4158 2.6200 6.9559 2.2900 3.0175
H 34 0.6200 7.4737 7.1127 1.0813 7.7334 3.4641
H 35 0.6200 6.6942 6.3974 1.5968 6.9829 2.6670
H 36 1.1766 7.4843 6.7780 0.6200 7.5460 3.9245
H 37 1.6200 8.3334 7.6540 0.6201 8.4158 4.6496
H 38 1.1766 8.1703 7.6699 0.6200 8.3563 4.2641
H 39 7.8144 1.4158 1.4158 8.5255 0.6200 5.2069
H 40 8.3704 1.4158 2.8292 9.2024 1.8396 5.4201
H 41 7.6200 2.8292 1.4158 8.1660 1.8397 5.5540
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6888 0.0000
H 21 2.2064 0.7971 0.0000
H 22 2.5291 2.2063 1.6888 0.0000
H 23 1.7320 1.6888 1.4515 0.7971 0.0000
H 24 0.4752 2.0993 2.6664 2.9665 2.1719 0.0000
H 25 1.3473 2.8498 3.4892 3.8306 3.0398 0.8768
H 26 1.5617 2.5850 3.3312 4.0552 3.2635 1.2400
H 27 2.2092 1.5394 2.2781 3.7187 3.1029 2.3532
H 28 2.4024 1.0655 1.6141 3.2304 2.7541 2.6924
H 29 1.6334 0.3075 1.0967 2.4868 1.9223 2.0000
H 30 2.9753 1.7321 0.9350 1.4516 1.6889 3.4495
H 31 3.6918 2.5292 1.7320 1.6889 2.2064 4.1668
H 32 2.8966 2.1323 2.7987 4.3378 3.7616 3.0084
H 33 2.2280 3.2552 4.0149 4.7419 3.9476 1.8543
H 34 4.2611 3.6917 2.9752 1.7320 2.5291 4.6960
H 35 3.4641 2.9752 2.3120 0.9350 1.7320 3.8998
H 36 4.6702 3.5532 2.7562 2.4200 3.0828 5.1429
H 37 5.4201 4.4027 3.6062 3.0232 3.7600 5.8869
H 38 5.0576 4.2935 3.5239 2.5475 3.3355 5.5064
H 39 4.5534 4.6637 5.4323 6.7344 6.0177 4.3563
H 40 4.6496 5.3371 6.1339 7.1146 6.3323 4.3027
H 41 5.0842 4.5843 5.2339 6.7888 6.1910 5.0440
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 2.6924 2.0000 0.0000
H 28 3.2400 2.6924 0.8768 0.0000
H 29 2.6924 2.3532 1.2400 0.8768 0.0000
H 30 4.3067 4.2301 3.1808 2.4390 2.0303 0.0000
H 31 5.0359 5.0069 3.9621 3.1906 2.8269 0.7971
H 32 3.2488 2.4697 0.6981 1.2096 1.8543 3.6478
H 33 1.2096 0.6980 2.4696 3.2487 3.0083 4.9210
H 34 5.5552 5.7808 5.2285 4.5837 3.9966 2.2064
H 35 4.7609 4.9861 4.5139 3.9241 3.2746 1.6888
H 36 6.0175 6.0231 4.9644 4.1672 3.8493 1.8216
H 37 6.7637 6.8252 5.8347 5.0430 4.7026 2.6726
H 38 6.3752 6.5431 5.8017 5.0810 4.6009 2.6420
H 39 3.9660 3.1623 3.1623 3.9660 4.3563 6.3427
H 40 3.6217 3.0880 4.0576 4.9336 5.0439 7.0686
H 41 4.9337 4.0576 3.0880 3.6217 4.3027 6.0411
H 31 H 32 H 33 H 34 H 35 H 36
------------------------------------------------------------------
H 31 0.0000
H 32 4.3992 0.0000
H 33 5.7009 2.8059 0.0000
H 34 1.6888 5.7738 6.4704 0.0000
H 35 1.4515 5.0901 5.6747 0.7971 0.0000
H 36 1.0254 5.3684 6.7186 1.5201 1.7880 0.0000
H 37 1.8777 6.2450 7.5229 1.6310 2.2129 0.8768
H 38 1.9300 6.2895 7.2386 0.8924 1.6343 1.2399
H 39 7.1239 2.8059 2.8059 8.3422 7.5956 8.1216
H 40 7.8654 3.9665 2.4522 8.8237 8.0360 8.8901
H 41 6.7554 2.4522 3.9665 8.2053 7.5371 7.6737
H 37 H 38 H 39 H 40 H 41
-------------------------------------------------------
H 37 0.0000
H 38 0.8769 0.0000
H 39 8.9941 8.9542 0.0000
H 40 9.7341 9.5448 1.7320 0.0000
H 41 8.5460 8.6747 1.7321 3.4641 0.0000
ATOMIC CHARGES
O 1 -0.5066404935
O 2 -0.5066404935
C 3 -0.0096228123
C 4 -0.0438641572
C 5 -0.0522734246
C 6 -0.0348299216
C 7 -0.0530389132
C 8 -0.0557876690
C 9 -0.0557876690
C 10 -0.0533055344
C 11 -0.0162545579
C 12 -0.0162545579
C 13 -0.0559109588
C 14 0.1205999974
C 15 0.1205999974
C 16 -0.0652762791
C 17 0.0213163832
H 18 0.0273580914
H 19 0.0273580914
H 20 0.0265546968
H 21 0.0265546968
H 22 0.0265286782
H 23 0.0265286782
H 24 0.0238124731
H 25 0.0238124731
H 26 0.0238124731
H 27 0.0238124731
H 28 0.0238124731
H 29 0.0238124731
H 30 0.0265200503
H 31 0.0265200503
H 32 0.0656878484
H 33 0.0656878484
H 34 0.0262646413
H 35 0.0262646413
H 36 0.0229775121
H 37 0.0229775121
H 38 0.0229775121
H 39 0.0690677780
H 40 0.2921339489
H 41 0.2921339489
BOND ANGLES
40 1 14 HO O3 Car 120.001
1 14 17 O3 Car Car 119.999
14 1 40 Car O3 HO 120.001
41 2 15 HO O3 Car 120.001
2 15 17 O3 Car Car 120.001
15 2 41 Car O3 HO 120.001
6 3 4 Car C3 C3 179.974
3 4 5 C3 C3 C3 119.998
3 4 18 C3 C3 HC 160.004
3 4 19 C3 C3 HC 79.995
8 3 4 C3 C3 C3 90.000
3 4 5 C3 C3 C3 119.998
3 4 18 C3 C3 HC 160.004
3 4 19 C3 C3 HC 79.995
9 3 4 C3 C3 C3 90.000
3 4 5 C3 C3 C3 119.998
3 4 18 C3 C3 HC 160.004
3 4 19 C3 C3 HC 79.995
4 3 6 C3 C3 Car 179.974
3 6 11 C3 Car Car 119.998
3 6 12 C3 Car Car 120.001
8 3 6 C3 C3 Car 90.000
3 6 11 C3 Car Car 119.998
3 6 12 C3 Car Car 120.001
9 3 6 C3 C3 Car 90.000
3 6 11 C3 Car Car 119.998
3 6 12 C3 Car Car 120.001
4 3 8 C3 C3 C3 90.000
3 8 27 C3 C3 HC 90.000
3 8 28 C3 C3 HC 179.974
3 8 29 C3 C3 HC 90.000
6 3 8 Car C3 C3 90.000
3 8 27 C3 C3 HC 90.000
3 8 28 C3 C3 HC 179.974
3 8 29 C3 C3 HC 90.000
9 3 8 C3 C3 C3 179.974
3 8 27 C3 C3 HC 90.000
3 8 28 C3 C3 HC 179.974
3 8 29 C3 C3 HC 90.000
4 3 9 C3 C3 C3 90.000
3 9 24 C3 C3 HC 90.000
3 9 25 C3 C3 HC 179.974
3 9 26 C3 C3 HC 90.000
6 3 9 Car C3 C3 90.000
3 9 24 C3 C3 HC 90.000
3 9 25 C3 C3 HC 179.974
3 9 26 C3 C3 HC 90.000
8 3 9 C3 C3 C3 179.974
3 9 24 C3 C3 HC 90.000
3 9 25 C3 C3 HC 179.974
3 9 26 C3 C3 HC 90.000
18 4 5 HC C3 C3 79.998
4 5 7 C3 C3 C3 119.998
4 5 20 C3 C3 HC 79.998
4 5 21 C3 C3 HC 160.005
19 4 5 HC C3 C3 160.007
4 5 7 C3 C3 C3 119.998
4 5 20 C3 C3 HC 79.998
4 5 21 C3 C3 HC 160.005
5 4 18 C3 C3 HC 79.998
19 4 18 HC C3 HC 80.009
5 4 19 C3 C3 HC 160.007
18 4 19 HC C3 HC 80.009
20 5 7 HC C3 C3 160.004
5 7 10 C3 C3 C3 120.001
5 7 22 C3 C3 HC 159.996
5 7 23 C3 C3 HC 79.997
21 5 7 HC C3 C3 79.997
5 7 10 C3 C3 C3 120.001
5 7 22 C3 C3 HC 159.996
5 7 23 C3 C3 HC 79.997
7 5 20 C3 C3 HC 160.004
21 5 20 HC C3 HC 80.007
7 5 21 C3 C3 HC 79.997
20 5 21 HC C3 HC 80.007
12 6 11 Car Car Car 120.001
6 11 15 Car Car Car 119.998
6 11 32 Car Car HC 120.000
11 6 12 Car Car Car 120.001
6 12 14 Car Car Car 120.001
6 12 33 Car Car HC 119.998
22 7 10 HC C3 C3 80.004
7 10 13 C3 C3 C3 120.001
7 10 30 C3 C3 HC 80.004
7 10 31 C3 C3 HC 160.002
23 7 10 HC C3 C3 160.002
7 10 13 C3 C3 C3 120.001
7 10 30 C3 C3 HC 80.004
7 10 31 C3 C3 HC 160.002
10 7 22 C3 C3 HC 80.004
23 7 22 HC C3 HC 79.999
10 7 23 C3 C3 HC 160.002
22 7 23 HC C3 HC 79.999
28 8 27 HC C3 HC 90.000
29 8 27 HC C3 HC 179.974
27 8 28 HC C3 HC 90.000
29 8 28 HC C3 HC 90.000
27 8 29 HC C3 HC 179.974
28 8 29 HC C3 HC 90.000
25 9 24 HC C3 HC 90.000
26 9 24 HC C3 HC 179.974
24 9 25 HC C3 HC 90.000
26 9 25 HC C3 HC 90.000
24 9 26 HC C3 HC 179.974
25 9 26 HC C3 HC 90.000
30 10 13 HC C3 C3 159.996
10 13 16 C3 C3 C3 120.001
10 13 34 C3 C3 HC 159.996
10 13 35 C3 C3 HC 79.997
31 10 13 HC C3 C3 79.997
10 13 16 C3 C3 C3 120.001
10 13 34 C3 C3 HC 159.996
10 13 35 C3 C3 HC 79.997
13 10 30 C3 C3 HC 159.996
31 10 30 HC C3 HC 79.999
13 10 31 C3 C3 HC 79.997
30 10 31 HC C3 HC 79.999
32 11 15 HC Car Car 120.002
11 15 17 Car Car Car 119.998
15 11 32 Car Car HC 120.002
33 12 14 HC Car Car 120.002
12 14 17 Car Car Car 120.001
14 12 33 Car Car HC 120.002
34 13 16 HC C3 C3 80.004
13 16 36 C3 C3 HC 90.001
13 16 37 C3 C3 HC 179.974
13 16 38 C3 C3 HC 89.999
35 13 16 HC C3 C3 160.002
13 16 36 C3 C3 HC 90.001
13 16 37 C3 C3 HC 179.974
13 16 38 C3 C3 HC 89.999
16 13 34 C3 C3 HC 80.004
35 13 34 HC C3 HC 79.999
16 13 35 C3 C3 HC 160.002
34 13 35 HC C3 HC 79.999
37 16 36 HC C3 HC 89.995
38 16 36 HC C3 HC 179.974
36 16 37 HC C3 HC 89.995
38 16 37 HC C3 HC 90.005
36 16 38 HC C3 HC 179.974
37 16 38 HC C3 HC 90.005
TORSION ANGLES
40 1 14 12 179.974
40 1 14 17 0.026
41 2 15 11 179.974
41 2 15 17 0.026
6 3 4 5 180.000
6 3 4 18 180.000
6 3 4 19 180.000
8 3 4 5 0.026
8 3 4 18 179.974
8 3 4 19 179.974
9 3 4 5 179.974
9 3 4 18 0.026
9 3 4 19 0.026
4 3 6 11 180.000
4 3 6 12 180.000
8 3 6 11 0.026
8 3 6 12 179.974
9 3 6 11 179.974
9 3 6 12 0.026
4 3 8 27 179.974
4 3 8 28 180.000
4 3 8 29 0.026
6 3 8 27 0.026
6 3 8 28 180.000
6 3 8 29 179.974
9 3 8 27 180.000
9 3 8 28 180.000
9 3 8 29 180.000
4 3 9 24 0.026
4 3 9 25 180.000
4 3 9 26 179.974
6 3 9 24 179.974
6 3 9 25 180.000
6 3 9 26 0.026
8 3 9 24 180.000
8 3 9 25 180.000
8 3 9 26 180.000
3 4 5 7 179.974
3 4 5 20 0.026
3 4 5 21 0.026
18 4 5 7 0.026
18 4 5 20 179.974
18 4 5 21 179.974
19 4 5 7 0.026
19 4 5 20 179.974
19 4 5 21 179.974
4 5 7 10 179.974
4 5 7 22 0.026
4 5 7 23 0.026
20 5 7 10 0.026
20 5 7 22 179.974
20 5 7 23 179.974
21 5 7 10 0.026
21 5 7 22 179.974
21 5 7 23 179.974
3 6 11 15 179.974
3 6 11 32 0.026
12 6 11 15 0.026
12 6 11 32 179.974
3 6 12 14 179.974
3 6 12 33 0.026
11 6 12 14 0.026
11 6 12 33 179.974
5 7 10 13 179.974
5 7 10 30 0.026
5 7 10 31 0.026
22 7 10 13 0.026
22 7 10 30 179.974
22 7 10 31 179.974
23 7 10 13 0.026
23 7 10 30 179.974
23 7 10 31 179.974
7 10 13 16 179.974
7 10 13 34 0.026
7 10 13 35 0.026
30 10 13 16 0.026
30 10 13 34 179.974
30 10 13 35 179.974
31 10 13 16 0.026
31 10 13 34 179.974
31 10 13 35 179.974
6 11 15 2 179.974
6 11 15 17 0.026
32 11 15 2 0.026
32 11 15 17 179.974
6 12 14 1 179.974
6 12 14 17 0.026
33 12 14 1 0.026
33 12 14 17 179.974
10 13 16 36 0.026
10 13 16 37 0.026
10 13 16 38 179.974
34 13 16 36 179.974
34 13 16 37 179.974
34 13 16 38 0.026
35 13 16 36 179.974
35 13 16 37 179.974
35 13 16 38 0.026
1 14 17 15 179.974
1 14 17 39 0.026
12 14 17 15 0.026
12 14 17 39 179.974
2 15 17 14 179.974
2 15 17 39 0.026
11 15 17 14 0.026
11 15 17 39 179.974
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