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Diisopropyl succinate |
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ID: API-42816 CAS:924-88-9 Supplier:APIchem SMILES:O(C(C)C)C(=O)CCC(=O)OC(C)C ChemMol.com FORMULA: C10H18O4
MASS: 202.2475
EXACT MASS: 202.1205091
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 4.3590 0.0000
O 3 1.7320 3.6056 0.0000
O 4 3.6055 1.7321 3.6056 0.0000
C 5 1.7321 2.6458 1.7321 2.0000 0.0000
C 6 2.6458 1.7321 2.0000 1.7320 1.0000 0.0000
C 7 5.1962 1.0000 4.5826 2.0000 3.4641 2.6458
C 8 1.0000 5.1962 2.0000 4.5826 2.6458 3.4641
C 9 3.4641 1.0001 3.0000 1.0000 1.7320 1.0000
C 10 1.0000 3.4642 1.0000 3.0000 1.0001 1.7321
C 11 1.7320 6.0828 2.9999 5.2915 3.4641 4.3589
C 12 1.7320 5.2915 1.7320 5.0000 3.0000 3.6055
C 13 6.0828 1.7320 5.2915 3.0000 4.3589 3.4641
C 14 5.2915 1.7320 5.0001 1.7321 3.6055 3.0000
H 15 2.4060 2.1829 1.4333 2.3450 1.0812 0.6199
H 16 3.1512 1.4156 2.1944 2.0295 1.5967 0.6199
H 17 2.1829 2.4060 2.3451 1.4332 0.6199 1.0812
H 18 1.4155 3.1513 2.0295 2.1944 0.6200 1.5968
H 19 5.2331 0.8743 4.4187 2.3716 3.5191 2.6009
H 20 0.8743 5.2331 2.3715 4.4186 2.6009 3.5191
H 21 1.5200 5.8449 3.0633 4.9080 3.1995 4.1517
H 22 2.2901 6.6487 3.6200 5.7745 4.0131 4.9340
H 23 2.1114 6.3723 3.0633 5.7166 3.8121 4.6402
H 24 2.1114 5.9015 2.3520 5.5456 3.5505 4.2047
H 25 2.2901 5.4429 1.8396 5.3371 3.3533 3.8242
H 26 1.5200 4.6842 1.1120 4.4738 2.4825 3.0148
H 27 5.8449 1.5200 4.9081 3.0634 4.1517 3.1995
H 28 6.6486 2.2900 5.7745 3.6200 4.9339 4.0130
H 29 6.3723 2.1114 5.7167 3.0634 4.6402 3.8121
H 30 5.9015 2.1114 5.5457 2.3521 4.2047 3.5505
H 31 5.4429 2.2901 5.3371 1.8397 3.8242 3.3533
H 32 4.6842 1.5200 4.4739 1.1121 3.0148 2.4825
C 7 C 8 C 9 C 10 C 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 6.0828 0.0000
C 9 1.7321 4.3589 0.0000
C 10 4.3590 1.7320 2.6458 0.0000
C 11 6.9282 1.0000 5.1961 2.6457 0.0000
C 12 6.2450 1.0000 4.5826 2.0000 1.7320 0.0000
C 13 1.0000 6.9282 2.6458 5.1962 7.8102 7.0000
C 14 1.0000 6.2450 2.0000 4.5826 7.0000 6.5575
H 15 3.1512 3.1022 1.5967 1.4156 4.0507 3.1102
H 16 2.4060 3.8917 1.0812 2.1829 4.8281 3.8981
H 17 3.1022 3.1512 1.4155 1.5968 3.8917 3.5888
H 18 3.8918 2.4059 2.1829 1.0812 3.1021 2.9560
H 19 0.6200 6.0634 1.8397 4.3319 6.9559 6.1257
H 20 6.0634 0.6200 4.3318 1.8396 0.8743 1.6200
H 21 6.6399 1.1766 4.9155 2.5120 0.6200 2.1114
H 22 7.4716 1.6200 5.7415 3.2380 0.6201 2.2901
H 23 7.2581 1.1766 5.5322 2.9082 0.6200 1.5200
H 24 6.8485 1.1766 5.1724 2.5558 1.5200 0.6200
H 25 6.4222 1.6200 4.8212 2.3715 2.2901 0.6200
H 26 5.6451 1.1766 4.0019 1.4955 2.1114 0.6200
H 27 1.1766 6.6399 2.5121 4.9156 7.5557 6.6344
H 28 1.6199 7.4715 3.2380 5.7415 8.3704 7.4969
H 29 1.1766 7.2581 2.9083 5.5323 8.1043 7.3996
H 30 1.1766 6.8485 2.5559 5.1725 7.6142 7.1345
H 31 1.6200 6.4222 2.3716 4.8213 7.1151 6.8180
H 32 1.1766 5.6451 1.4956 4.0019 6.3870 5.9890
C 13 C 14 H 15 H 16 H 17 H 18
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C 13 0.0000
C 14 1.7320 0.0000
H 15 3.8917 3.5888 0.0000
H 16 3.1022 2.9561 0.7970 0.0000
H 17 4.0507 3.1102 1.4514 1.6887 0.0000
H 18 4.8282 3.8982 1.6888 2.2063 0.7971 0.0000
H 19 0.8743 1.6200 3.0175 2.2280 3.2553 4.0149
H 20 6.9559 6.1257 3.2553 4.0148 3.0175 2.2279
H 21 7.5557 6.6344 3.9245 4.6701 3.5531 2.7562
H 22 8.3705 7.4970 4.6497 5.4201 4.4027 3.6063
H 23 8.1043 7.3996 4.2642 5.0576 4.2935 3.5239
H 24 7.6142 7.1345 3.7228 4.5133 4.1207 3.4424
H 25 7.1151 6.8180 3.2725 4.0288 3.9640 3.4017
H 26 6.3870 5.9890 2.5013 3.2848 3.0901 2.5288
H 27 0.6200 2.1114 3.5531 2.7563 3.9245 4.6702
H 28 0.6200 2.2900 4.4026 3.6063 4.6496 5.4201
H 29 0.6200 1.5200 4.2935 3.5240 4.2642 5.0577
H 30 1.5200 0.6200 4.1207 3.4424 3.7228 4.5134
H 31 2.2901 0.6200 3.9640 3.4017 3.2725 4.0289
H 32 2.1114 0.6200 3.0901 2.5289 2.5013 3.2849
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 6.1072 0.0000
H 21 6.7186 0.6949 0.0000
H 22 7.5229 1.4158 0.8769 0.0000
H 23 7.2387 1.3470 1.2399 0.8768 0.0000
H 24 6.7399 1.7346 2.0379 1.9721 1.1121 0.0000
H 25 6.2450 2.2400 2.7145 2.8059 1.9721 0.8768
H 26 5.5129 1.7346 2.3520 2.7145 2.0379 1.2400
H 27 0.6949 6.7186 7.3448 8.1335 7.8102 7.2530
H 28 1.4157 7.5228 8.1334 8.9385 8.6454 8.1145
H 29 1.3470 7.2387 7.8102 8.6455 8.4337 8.0071
H 30 1.7346 6.7399 7.2530 8.1146 8.0071 7.7183
H 31 2.2400 6.2450 6.7062 7.5793 7.5527 7.3747
H 32 1.7346 5.5129 6.0161 6.8799 6.7943 6.5575
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 6.7062 6.0161 0.0000
H 28 7.5792 6.8798 0.8768 0.0000
H 29 7.5527 6.7943 1.2399 0.8768 0.0000
H 30 7.3747 6.5575 2.0379 1.9721 1.1121 0.0000
H 31 7.1231 6.2731 2.7145 2.8059 1.9721 0.8768
H 32 6.2731 5.4317 2.3520 2.7144 2.0379 1.2400
H 31 H 32
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H 31 0.0000
H 32 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4618920105
O 2 -0.4618920105
O 3 -0.2508294960
O 4 -0.2508294960
C 5 0.0549723199
C 6 0.0549723199
C 7 0.0974910659
C 8 0.0974910659
C 9 0.3078452888
C 10 0.3078452888
C 11 -0.0279726172
C 12 -0.0279726172
C 13 -0.0279726172
C 14 -0.0279726172
H 15 0.0382756157
H 16 0.0382756157
H 17 0.0382756157
H 18 0.0382756157
H 19 0.0727963919
H 20 0.0727963919
H 21 0.0265017405
H 22 0.0265017405
H 23 0.0265017405
H 24 0.0265017405
H 25 0.0265017405
H 26 0.0265017405
H 27 0.0265017405
H 28 0.0265017405
H 29 0.0265017405
H 30 0.0265017405
H 31 0.0265017405
H 32 0.0265017405
BOND ANGLES
10 1 8 C2 O3 C3 119.999
1 8 11 O3 C3 C3 119.999
1 8 12 O3 C3 C3 120.001
1 8 20 O3 C3 HC 59.999
8 1 10 C3 O3 C2 119.999
9 2 7 C2 O3 C3 120.001
2 7 13 O3 C3 C3 119.999
2 7 14 O3 C3 C3 120.001
2 7 19 O3 C3 HC 59.999
7 2 9 C3 O3 C2 120.001
10 5 6 C2 C3 C3 120.001
5 6 9 C3 C3 C2 119.999
5 6 15 C3 C3 HC 80.000
5 6 16 C3 C3 HC 160.002
17 5 6 HC C3 C3 80.000
5 6 9 C3 C3 C2 119.999
5 6 15 C3 C3 HC 80.000
5 6 16 C3 C3 HC 160.002
18 5 6 HC C3 C3 160.009
5 6 9 C3 C3 C2 119.999
5 6 15 C3 C3 HC 80.000
5 6 16 C3 C3 HC 160.002
6 5 10 C3 C3 C2 120.001
17 5 10 HC C3 C2 159.999
18 5 10 HC C3 C2 79.990
6 5 17 C3 C3 HC 80.000
10 5 17 C2 C3 HC 159.999
18 5 17 HC C3 HC 80.009
6 5 18 C3 C3 HC 160.009
10 5 18 C2 C3 HC 79.990
17 5 18 HC C3 HC 80.009
15 6 9 HC C3 C2 160.002
16 6 9 HC C3 C2 80.000
9 6 15 C2 C3 HC 160.002
16 6 15 HC C3 HC 80.002
9 6 16 C2 C3 HC 80.000
15 6 16 HC C3 HC 80.002
14 7 13 C3 C3 C3 120.001
7 13 27 C3 C3 HC 89.999
7 13 28 C3 C3 HC 179.974
7 13 29 C3 C3 HC 90.001
19 7 13 HC C3 C3 59.999
7 13 27 C3 C3 HC 89.999
7 13 28 C3 C3 HC 179.974
7 13 29 C3 C3 HC 90.001
13 7 14 C3 C3 C3 120.001
7 14 30 C3 C3 HC 90.000
7 14 31 C3 C3 HC 179.974
7 14 32 C3 C3 HC 90.000
19 7 14 HC C3 C3 179.974
7 14 30 C3 C3 HC 90.000
7 14 31 C3 C3 HC 179.974
7 14 32 C3 C3 HC 90.000
13 7 19 C3 C3 HC 59.999
14 7 19 C3 C3 HC 179.974
12 8 11 C3 C3 C3 120.001
8 11 21 C3 C3 HC 89.999
8 11 22 C3 C3 HC 179.974
8 11 23 C3 C3 HC 90.001
20 8 11 HC C3 C3 59.999
8 11 21 C3 C3 HC 89.999
8 11 22 C3 C3 HC 179.974
8 11 23 C3 C3 HC 90.001
11 8 12 C3 C3 C3 120.001
8 12 24 C3 C3 HC 90.000
8 12 25 C3 C3 HC 179.974
8 12 26 C3 C3 HC 90.000
20 8 12 HC C3 C3 179.974
8 12 24 C3 C3 HC 90.000
8 12 25 C3 C3 HC 179.974
8 12 26 C3 C3 HC 90.000
11 8 20 C3 C3 HC 59.999
12 8 20 C3 C3 HC 179.974
22 11 21 HC C3 HC 90.005
23 11 21 HC C3 HC 179.974
21 11 22 HC C3 HC 90.005
23 11 22 HC C3 HC 89.995
21 11 23 HC C3 HC 179.974
22 11 23 HC C3 HC 89.995
25 12 24 HC C3 HC 90.000
26 12 24 HC C3 HC 179.974
24 12 25 HC C3 HC 90.000
26 12 25 HC C3 HC 90.000
24 12 26 HC C3 HC 179.974
25 12 26 HC C3 HC 90.000
28 13 27 HC C3 HC 90.000
29 13 27 HC C3 HC 179.974
27 13 28 HC C3 HC 90.000
29 13 28 HC C3 HC 90.000
27 13 29 HC C3 HC 179.974
28 13 29 HC C3 HC 90.000
31 14 30 HC C3 HC 90.000
32 14 30 HC C3 HC 179.974
30 14 31 HC C3 HC 90.000
32 14 31 HC C3 HC 90.000
30 14 32 HC C3 HC 179.974
31 14 32 HC C3 HC 90.000
TORSION ANGLES
10 1 8 11 179.974
10 1 8 12 0.026
10 1 8 20 179.974
8 1 10 3 0.026
8 1 10 5 179.974
9 2 7 13 179.974
9 2 7 14 0.026
9 2 7 19 179.974
7 2 9 4 0.026
7 2 9 6 179.974
10 5 6 9 179.974
10 5 6 15 0.026
10 5 6 16 0.026
17 5 6 9 0.026
17 5 6 15 179.974
17 5 6 16 179.974
18 5 6 9 0.026
18 5 6 15 179.974
18 5 6 16 179.974
6 5 10 1 179.974
6 5 10 3 0.026
17 5 10 1 0.026
17 5 10 3 179.974
18 5 10 1 0.026
18 5 10 3 179.974
5 6 9 2 179.974
5 6 9 4 0.026
15 6 9 2 0.026
15 6 9 4 179.974
16 6 9 2 0.026
16 6 9 4 179.974
2 7 13 27 0.026
2 7 13 28 0.026
2 7 13 29 179.974
14 7 13 27 179.974
14 7 13 28 179.974
14 7 13 29 0.026
19 7 13 27 0.026
19 7 13 28 0.026
19 7 13 29 179.974
2 7 14 30 179.974
2 7 14 31 180.000
2 7 14 32 0.026
13 7 14 30 0.026
13 7 14 31 180.000
13 7 14 32 179.974
19 7 14 30 180.000
19 7 14 31 180.000
19 7 14 32 180.000
1 8 11 21 0.026
1 8 11 22 179.974
1 8 11 23 179.974
12 8 11 21 179.974
12 8 11 22 0.026
12 8 11 23 0.026
20 8 11 21 0.026
20 8 11 22 179.974
20 8 11 23 179.974
1 8 12 24 179.974
1 8 12 25 180.000
1 8 12 26 0.026
11 8 12 24 0.026
11 8 12 25 180.000
11 8 12 26 179.974
20 8 12 24 180.000
20 8 12 25 180.000
20 8 12 26 180.000
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