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Methyl syringate |
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ID: API-42760 CAS:884-35-5 Supplier:APIchem SMILES:O(c1c(O)c(OC)cc(c1)C(=O)OC)C ChemMol.com FORMULA: C10H12O5
MASS: 212.1993
EXACT MASS: 212.0684735
INTERATOMIC DISTANCES
O 1 O 2 O 3 O 4 O 5 C 6
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O 1 0.0000
O 2 3.4641 0.0000
O 3 2.0000 2.0000 0.0000
O 4 3.6055 4.3589 4.5826 0.0000
O 5 4.3589 3.6055 4.5826 1.7321 0.0000
C 6 2.6458 2.6457 3.0000 1.7321 1.7320 0.0000
C 7 1.0000 2.6458 1.7321 3.0000 3.4641 1.7321
C 8 2.6458 1.0000 1.7320 3.4641 3.0000 1.7320
C 9 1.7321 1.7320 1.0000 3.6056 3.6055 2.0000
C 10 1.7320 3.0000 2.6458 2.0000 2.6458 1.0001
C 11 3.0000 1.7320 2.6457 2.6458 2.0000 1.0000
C 12 3.4641 3.4641 4.0000 1.0001 1.0000 1.0000
C 13 1.0000 4.3589 3.0000 3.4641 4.5826 3.0000
C 14 4.3590 1.0001 3.0000 4.5827 3.4641 3.0000
C 15 4.5826 5.1962 5.5678 1.0000 2.0000 2.6458
H 16 1.8397 3.6200 3.1408 1.7732 2.8292 1.4158
H 17 3.6200 1.8397 3.1407 2.8292 1.7732 1.4157
H 18 2.6200 1.7732 0.6200 5.0104 4.8212 3.3533
H 19 1.1766 4.6402 3.0634 4.0840 5.1724 3.5505
H 20 1.6199 4.9339 3.6200 3.5191 4.8212 3.3533
H 21 1.1766 4.1517 3.0634 2.8441 4.0019 2.4825
H 22 4.1518 1.1766 3.0634 4.0020 2.8442 2.4825
H 23 4.9340 1.6200 3.6200 4.8213 3.5192 3.3533
H 24 4.6403 1.1767 3.0634 5.1725 4.0841 3.5505
H 25 4.5067 5.5323 5.6972 1.1766 2.5559 2.9083
H 26 5.1927 5.7415 6.1810 1.6200 2.3716 3.2380
H 27 4.7390 4.9156 5.5055 1.1766 1.4956 2.5121
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.7321 0.0000
C 9 1.0001 1.0000 0.0000
C 10 1.0000 2.0000 1.7321 0.0000
C 11 2.0000 1.0000 1.7320 1.7321 0.0000
C 12 2.6458 2.6457 3.0000 1.7321 1.7320 0.0000
C 13 1.7320 3.4641 2.6458 2.0000 3.6055 3.6056
C 14 3.4642 1.7321 2.6458 3.6056 2.0000 3.6056
C 15 4.0000 4.3589 4.5826 3.0000 3.4641 1.7321
H 16 1.4158 2.6200 2.2901 0.6200 2.2901 1.8397
H 17 2.6200 1.4158 2.2900 2.2901 0.6200 1.8396
H 18 2.2901 1.8397 1.4158 3.1408 2.8292 4.3433
H 19 2.1114 3.8121 2.9083 2.5557 4.0750 4.2047
H 20 2.2900 4.0130 3.2380 2.3715 4.0601 3.8242
H 21 1.5200 3.1995 2.5121 1.4955 3.1879 3.0148
H 22 3.1996 1.5201 2.5121 3.1880 1.4956 3.0148
H 23 4.0131 2.2901 3.2380 4.0602 2.3716 3.8242
H 24 3.8122 2.1115 2.9083 4.0751 2.5558 4.2047
H 25 4.0478 4.6403 4.7390 3.0634 3.8121 2.1115
H 26 4.6200 4.9340 5.1927 3.6200 4.0131 2.2901
H 27 4.0478 4.1517 4.5067 3.0634 3.1995 1.5201
C 13 C 14 C 15 H 16 H 17 H 18
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C 13 0.0000
C 14 5.1962 0.0000
C 15 4.3589 5.2916 0.0000
H 16 1.7732 4.2101 2.7431 0.0000
H 17 4.2100 1.7733 3.5192 2.8059 0.0000
H 18 3.6200 2.7431 5.9770 3.6739 3.2380 0.0000
H 19 0.6200 5.5323 4.9753 2.3825 4.6900 3.6727
H 20 0.6200 5.7415 4.3317 2.0000 4.6468 4.2400
H 21 0.6200 4.9156 3.7437 1.1752 3.7711 3.6727
H 22 4.9156 0.6200 4.6842 3.7712 1.1753 2.9282
H 23 5.7415 0.6200 5.4429 4.6469 2.0000 3.3533
H 24 5.5323 0.6200 5.9015 4.6901 2.3826 2.6914
H 25 4.1517 5.7167 0.6200 2.6913 3.9475 6.1521
H 26 4.9340 5.7745 0.6200 3.3533 4.0130 6.5813
H 27 4.6402 4.9081 0.6200 2.9282 3.1552 5.8625
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2399 0.8768 0.0000
H 22 5.3060 5.4278 4.5762 0.0000
H 23 6.1022 6.2700 5.4278 0.8768 0.0000
H 24 5.8162 6.1022 5.3060 1.2399 0.8768 0.0000
H 25 4.7545 4.0417 3.5548 5.1223 5.9136 6.3160
H 26 5.5465 4.8707 4.3236 5.1595 5.8809 6.3905
H 27 5.2602 4.6863 4.0203 4.2913 5.0048 5.5256
H 25 H 26 H 27
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H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2400 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4913079888
O 2 -0.4913079888
O 3 -0.5008972789
O 4 -0.4644483671
O 5 -0.2449676786
C 6 0.0661232085
C 7 0.1657533202
C 8 0.1657533202
C 9 0.2010509556
C 10 -0.0020960840
C 11 -0.0020960840
C 12 0.3391605789
C 13 0.0789648251
C 14 0.0789648251
C 15 0.0819945732
H 16 0.0663397102
H 17 0.0663397102
H 18 0.2924094926
H 19 0.0659954588
H 20 0.0659954588
H 21 0.0659954588
H 22 0.0659954588
H 23 0.0659954588
H 24 0.0659954588
H 25 0.0660980657
H 26 0.0660980657
H 27 0.0660980657
BOND ANGLES
13 1 7 C3 O3 Car 119.999
1 7 9 O3 Car Car 120.001
1 7 10 O3 Car Car 120.001
7 1 13 Car O3 C3 119.999
1 13 19 O3 C3 HC 90.001
1 13 20 O3 C3 HC 179.974
1 13 21 O3 C3 HC 89.999
14 2 8 C3 O3 Car 120.001
2 8 9 O3 Car Car 119.999
2 8 11 O3 Car Car 120.001
8 2 14 Car O3 C3 120.001
2 14 22 O3 C3 HC 89.996
2 14 23 O3 C3 HC 179.974
2 14 24 O3 C3 HC 90.004
18 3 9 HO O3 Car 120.002
9 3 18 Car O3 HO 120.002
15 4 12 C3 O3 C2 119.998
12 4 15 C2 O3 C3 119.998
4 15 25 O3 C3 HC 90.000
4 15 26 O3 C3 HC 179.974
4 15 27 O3 C3 HC 90.000
11 6 10 Car Car Car 120.001
6 10 16 Car Car HC 120.000
12 6 10 C2 Car Car 119.998
6 10 16 Car Car HC 120.000
10 6 11 Car Car Car 120.001
6 11 17 Car Car HC 119.998
12 6 11 C2 Car Car 120.001
6 11 17 Car Car HC 119.998
10 6 12 Car Car C2 119.998
11 6 12 Car Car C2 120.001
10 7 9 Car Car Car 119.998
9 7 10 Car Car Car 119.998
7 10 16 Car Car HC 120.002
11 8 9 Car Car Car 120.001
9 8 11 Car Car Car 120.001
8 11 17 Car Car HC 120.002
20 13 19 HC C3 HC 90.000
21 13 19 HC C3 HC 179.974
19 13 20 HC C3 HC 90.000
21 13 20 HC C3 HC 90.000
19 13 21 HC C3 HC 179.974
20 13 21 HC C3 HC 90.000
23 14 22 HC C3 HC 90.000
24 14 22 HC C3 HC 179.974
22 14 23 HC C3 HC 90.000
24 14 23 HC C3 HC 90.000
22 14 24 HC C3 HC 179.974
23 14 24 HC C3 HC 90.000
26 15 25 HC C3 HC 90.000
27 15 25 HC C3 HC 179.974
25 15 26 HC C3 HC 90.000
27 15 26 HC C3 HC 90.000
25 15 27 HC C3 HC 179.974
26 15 27 HC C3 HC 90.000
TORSION ANGLES
13 1 7 9 179.974
13 1 7 10 0.026
7 1 13 19 179.974
7 1 13 20 0.026
7 1 13 21 0.026
14 2 8 9 179.974
14 2 8 11 0.026
8 2 14 22 0.026
8 2 14 23 0.026
8 2 14 24 179.974
18 3 9 7 179.974
18 3 9 8 0.026
15 4 12 5 0.026
15 4 12 6 179.974
12 4 15 25 179.974
12 4 15 26 180.000
12 4 15 27 0.026
11 6 10 7 0.026
11 6 10 16 179.974
12 6 10 7 179.974
12 6 10 16 0.026
10 6 11 8 0.026
10 6 11 17 179.974
12 6 11 8 179.974
12 6 11 17 0.026
10 6 12 4 0.026
10 6 12 5 179.974
11 6 12 4 179.974
11 6 12 5 0.026
1 7 9 3 0.026
1 7 9 8 179.974
10 7 9 3 179.974
10 7 9 8 0.026
1 7 10 6 179.974
1 7 10 16 0.026
9 7 10 6 0.026
9 7 10 16 179.974
2 8 9 3 0.026
2 8 9 7 179.974
11 8 9 3 179.974
11 8 9 7 0.026
2 8 11 6 179.974
2 8 11 17 0.026
9 8 11 6 0.026
9 8 11 17 179.974
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