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2-Hydroxy-4'-(2-hydroxyethoxy)-2-methylpropiophenone |
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ID: API-28683 CAS:106797-53-9 Supplier:APIchem SMILES:OC(C(=O)c1ccc(OCCO)cc1)(C)C ChemMol.com FORMULA: C12H16O4
MASS: 224.2530
EXACT MASS: 224.1048590
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
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O 1 0.0000
O 2 5.2915 0.0000
O 3 2.6458 4.5826 0.0000
O 4 7.8102 2.6457 6.5574 0.0000
C 5 1.0000 4.5826 1.7321 7.0000 0.0000
C 6 2.0000 4.0000 1.0000 6.2450 1.0001 0.0000
C 7 2.6458 3.0000 1.7320 5.2915 1.7321 1.0000
C 8 1.4142 5.3785 1.5060 7.6590 1.0000 1.4142
C 9 1.4142 3.8823 2.3942 6.4296 1.0000 1.4143
C 10 2.6457 2.6458 2.6458 5.1962 2.0000 1.7321
C 11 3.6056 2.6457 2.0000 4.5826 2.6458 1.7320
C 12 4.3589 1.0000 3.6055 3.4641 3.6056 3.0000
C 13 3.6055 1.7321 3.4641 4.3589 3.0000 2.6458
C 14 4.3589 1.7320 3.0000 3.6055 3.4641 2.6457
C 15 6.0828 1.0000 5.0000 1.7320 5.2915 4.5826
C 16 7.0000 1.7320 6.0000 1.0000 6.2450 5.5678
H 17 1.0698 5.7474 2.1242 8.1157 1.1766 1.9038
H 18 1.9038 5.9033 1.6789 8.1028 1.6200 1.9038
H 19 1.9038 3.4258 2.0631 5.9080 1.1766 1.0698
H 20 1.9038 3.5215 2.9036 6.1314 1.6200 1.9039
H 21 1.0697 4.3791 2.8243 6.9674 1.1766 1.9038
H 22 1.9038 5.0589 0.8901 7.2266 1.1766 1.0697
H 23 2.2146 3.1408 2.8292 5.7415 1.7732 1.8397
H 24 3.8242 3.1407 1.7732 4.8212 2.8292 1.8396
H 25 3.8242 1.8397 4.0130 4.4726 3.3533 3.1408
H 26 4.9340 1.8396 3.3533 3.2069 4.0130 3.1407
H 27 0.6200 5.8809 2.8292 8.3704 1.4158 2.3716
H 28 5.6637 1.0812 4.4225 2.1829 4.8263 4.0630
H 29 6.4608 1.5968 5.1441 1.4155 5.6193 4.8385
H 30 7.4737 2.1828 6.5860 1.0813 6.7558 6.1176
H 31 6.6942 1.4155 5.9239 1.5968 5.9981 5.3983
H 32 8.3704 3.1407 7.1725 0.6200 7.5792 6.8428
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 2.3942 0.0000
C 9 1.5060 2.0000 0.0000
C 10 1.0001 2.9093 1.2393 0.0000
C 11 1.0000 3.1196 2.5036 1.7321 0.0000
C 12 2.0000 4.3813 2.9672 1.7321 1.7320 0.0000
C 13 1.7321 3.8982 2.1918 1.0000 2.0000 1.0001
C 14 1.7320 4.0576 3.0881 2.0000 1.0000 1.0000
C 15 3.6055 5.9940 4.6981 3.4641 3.0000 1.7320
C 16 4.5826 6.9757 5.5982 4.3589 4.0000 2.6457
H 17 2.8242 0.6200 2.0939 3.1762 3.6354 4.7624
H 18 2.9035 0.6201 2.6200 3.4981 3.5257 4.9033
H 19 0.8902 2.0938 0.6201 0.8248 1.8848 2.4675
H 20 1.6789 2.6200 0.6201 1.0062 2.6113 2.6845
H 21 2.1243 2.0938 0.6200 1.7777 3.1229 3.5055
H 22 2.0631 0.6201 2.0939 2.7584 2.6488 4.0596
H 23 1.4158 2.7583 0.8248 0.6200 2.2901 2.2901
H 24 1.4157 3.1085 2.8890 2.2901 0.6200 2.2900
H 25 2.2901 4.3028 2.4443 1.4158 2.6200 1.4158
H 26 2.2900 4.5352 3.6933 2.6200 1.4158 1.4157
H 27 3.1408 1.3894 2.0194 3.2380 4.0601 4.9340
H 28 3.1102 5.4772 4.3112 3.1022 2.4267 1.4155
H 29 3.8982 6.2515 5.1062 3.8918 3.1671 2.1829
H 30 5.1245 7.5181 6.0630 4.8281 4.5875 3.1512
H 31 4.3997 6.7868 5.2814 4.0506 3.9399 2.4059
H 32 5.8808 8.2570 6.9793 5.7415 5.1927 4.0130
C 13 C 14 C 15 C 16 H 17 H 18
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C 13 0.0000
C 14 1.7321 0.0000
C 15 2.6458 2.0000 0.0000
C 16 3.4641 3.0000 1.0000 0.0000
H 17 4.1762 4.5352 6.4244 7.3908 0.0000
H 18 4.4769 4.4985 6.4691 7.4602 0.8768 0.0000
H 19 1.8244 2.4900 4.1829 5.1132 2.3532 2.6924
H 20 1.7907 3.0021 4.4046 5.2531 2.6924 3.2401
H 21 2.6549 3.6933 5.2361 6.1077 2.0000 2.6923
H 22 3.7041 3.6233 5.5993 6.5927 1.2400 0.8769
H 23 1.4158 2.6200 4.0130 4.8708 2.9093 3.3735
H 24 2.6200 1.4158 3.3533 4.3433 3.6785 3.4198
H 25 0.6200 2.2901 2.8292 3.5192 4.5138 4.9017
H 26 2.2901 0.6200 1.7732 2.7431 5.0439 4.9337
H 27 4.2100 4.8708 6.6486 7.5792 0.8310 1.6997
H 28 2.4059 1.4332 0.6200 1.5967 5.9338 5.9299
H 29 3.1513 2.1944 0.6200 1.0812 6.7192 6.6887
H 30 3.8917 3.5889 1.5967 0.6200 7.9133 8.0171
H 31 3.1021 2.9561 1.0812 0.6200 7.1626 7.3019
H 32 4.8708 4.2100 2.2901 1.4158 8.7044 8.7085
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 0.8769 0.0000
H 22 2.0000 2.6924 2.3532 0.0000
H 23 0.7704 0.3962 1.2393 2.7426 0.0000
H 24 2.2904 3.0923 3.4950 2.5617 2.8059 0.0000
H 25 2.2098 1.9265 2.7990 4.1741 1.6200 3.2400
H 26 3.0880 3.6217 4.3027 4.0576 3.2400 1.6200
H 27 2.4672 2.5236 1.6847 1.9848 2.8292 4.2100
H 28 3.7608 4.0831 4.8782 5.0554 3.6870 2.7467
H 29 4.5579 4.8646 5.6692 5.8123 4.4691 3.4185
H 30 5.6063 5.6795 6.5466 7.1549 5.3074 4.9496
H 31 4.8394 4.8872 5.7563 6.4489 4.5177 4.3562
H 32 6.4723 6.6558 7.5033 7.8331 6.2700 5.4400
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.8059 0.0000
H 27 4.4422 5.4271 0.0000
H 28 2.7169 1.1541 6.2096 0.0000
H 29 3.3947 1.7992 7.0057 0.7971 0.0000
H 30 3.8653 3.3572 8.0637 2.2063 1.6888 0.0000
H 31 3.0690 2.8258 7.2885 1.6888 1.4515 0.7971
H 32 4.9340 3.8242 8.9385 2.7806 2.0284 1.2046
H 31 H 32
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H 31 0.0000
H 32 1.9203 0.0000
ATOMIC CHARGES
O 1 -0.3812550790
O 2 -0.4896970220
O 3 -0.2889957886
O 4 -0.3916607953
C 5 0.1225586466
C 6 0.1938592408
C 7 0.0205247360
C 8 -0.0290268102
C 9 -0.0290268102
C 10 -0.0477132736
C 11 -0.0477132736
C 12 0.1206488326
C 13 -0.0192763177
C 14 -0.0192763177
C 15 0.1125686176
C 16 0.0782627183
H 17 0.0261483624
H 18 0.0261483624
H 19 0.0261483624
H 20 0.0261483624
H 21 0.0261483624
H 22 0.0261483624
H 23 0.0625639396
H 24 0.0625639396
H 25 0.0654195365
H 26 0.0654195365
H 27 0.2107275289
H 28 0.0719560557
H 29 0.0719560557
H 30 0.0590900147
H 31 0.0590900147
H 32 0.2095418998
BOND ANGLES
27 1 5 HO O3 C3 120.001
1 5 6 O3 C3 C2 179.974
1 5 8 O3 C3 C3 90.000
1 5 9 O3 C3 C3 90.000
5 1 27 C3 O3 HO 120.001
15 2 12 C3 O3 Car 120.001
2 12 13 O3 Car Car 119.998
2 12 14 O3 Car Car 120.001
12 2 15 Car O3 C3 120.001
2 15 16 O3 C3 C3 120.001
2 15 28 O3 C3 HC 79.995
2 15 29 O3 C3 HC 160.002
32 4 16 HO O3 C3 120.001
4 16 30 O3 C3 HC 80.004
4 16 31 O3 C3 HC 160.002
16 4 32 C3 O3 HO 120.001
8 5 6 C3 C3 C2 89.997
5 6 7 C3 C2 Car 119.998
9 5 6 C3 C3 C2 90.003
5 6 7 C3 C2 Car 119.998
6 5 8 C2 C3 C3 89.997
5 8 17 C3 C3 HC 90.001
5 8 18 C3 C3 HC 179.974
5 8 22 C3 C3 HC 90.004
9 5 8 C3 C3 C3 179.974
5 8 17 C3 C3 HC 90.001
5 8 18 C3 C3 HC 179.974
5 8 22 C3 C3 HC 90.004
6 5 9 C2 C3 C3 90.003
5 9 19 C3 C3 HC 89.996
5 9 20 C3 C3 HC 179.974
5 9 21 C3 C3 HC 89.999
8 5 9 C3 C3 C3 179.974
5 9 19 C3 C3 HC 89.996
5 9 20 C3 C3 HC 179.974
5 9 21 C3 C3 HC 89.999
11 7 10 Car Car Car 120.001
7 10 13 Car Car Car 119.998
7 10 23 Car Car HC 120.000
10 7 11 Car Car Car 120.001
7 11 14 Car Car Car 120.001
7 11 24 Car Car HC 119.998
18 8 17 HC C3 HC 89.995
22 8 17 HC C3 HC 179.974
17 8 18 HC C3 HC 89.995
22 8 18 HC C3 HC 90.000
17 8 22 HC C3 HC 179.974
18 8 22 HC C3 HC 90.000
20 9 19 HC C3 HC 90.000
21 9 19 HC C3 HC 179.974
19 9 20 HC C3 HC 90.000
21 9 20 HC C3 HC 90.005
19 9 21 HC C3 HC 179.974
20 9 21 HC C3 HC 90.005
23 10 13 HC Car Car 120.002
10 13 25 Car Car HC 120.002
13 10 23 Car Car HC 120.002
24 11 14 HC Car Car 120.002
11 14 26 Car Car HC 120.002
14 11 24 Car Car HC 120.002
14 12 13 Car Car Car 120.001
12 13 25 Car Car HC 120.000
13 12 14 Car Car Car 120.001
12 14 26 Car Car HC 119.998
28 15 16 HC C3 C3 160.004
15 16 30 C3 C3 HC 159.996
15 16 31 C3 C3 HC 79.997
29 15 16 HC C3 C3 79.997
15 16 30 C3 C3 HC 159.996
15 16 31 C3 C3 HC 79.997
16 15 28 C3 C3 HC 160.004
29 15 28 HC C3 HC 80.007
16 15 29 C3 C3 HC 79.997
28 15 29 HC C3 HC 80.007
31 16 30 HC C3 HC 79.999
30 16 31 HC C3 HC 79.999
TORSION ANGLES
27 1 5 6 0.026
27 1 5 8 0.026
27 1 5 9 179.974
15 2 12 13 179.974
15 2 12 14 0.026
12 2 15 16 179.974
12 2 15 28 0.026
12 2 15 29 0.026
32 4 16 15 179.974
32 4 16 30 0.026
32 4 16 31 0.026
1 5 6 3 0.026
1 5 6 7 179.974
8 5 6 3 0.026
8 5 6 7 179.974
9 5 6 3 179.974
9 5 6 7 0.026
1 5 8 17 0.026
1 5 8 18 0.026
1 5 8 22 179.974
6 5 8 17 179.974
6 5 8 18 179.974
6 5 8 22 0.026
9 5 8 17 180.000
9 5 8 18 180.000
9 5 8 22 180.000
1 5 9 19 179.974
1 5 9 20 179.974
1 5 9 21 0.026
6 5 9 19 0.026
6 5 9 20 0.026
6 5 9 21 179.974
8 5 9 19 180.000
8 5 9 20 180.000
8 5 9 21 180.000
3 6 7 10 179.974
3 6 7 11 0.026
5 6 7 10 0.026
5 6 7 11 179.974
6 7 10 13 179.974
6 7 10 23 0.026
11 7 10 13 0.026
11 7 10 23 179.974
6 7 11 14 179.974
6 7 11 24 0.026
10 7 11 14 0.026
10 7 11 24 179.974
7 10 13 12 0.026
7 10 13 25 179.974
23 10 13 12 179.974
23 10 13 25 0.026
7 11 14 12 0.026
7 11 14 26 179.974
24 11 14 12 179.974
24 11 14 26 0.026
2 12 13 10 179.974
2 12 13 25 0.026
14 12 13 10 0.026
14 12 13 25 179.974
2 12 14 11 179.974
2 12 14 26 0.026
13 12 14 11 0.026
13 12 14 26 179.974
2 15 16 4 179.974
2 15 16 30 0.026
2 15 16 31 0.026
28 15 16 4 0.026
28 15 16 30 179.974
28 15 16 31 179.974
29 15 16 4 0.026
29 15 16 30 179.974
29 15 16 31 179.974
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