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Methyl 3-methyl-2-butenoate |
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ID: API-42815 CAS:924-50-5 Supplier:APIchem SMILES:O(C(=O)/C=C(/C)C)C ChemMol.com FORMULA: C6H10O2
MASS: 114.1424
EXACT MASS: 114.0680796
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
C 3 2.6458 2.0000 0.0000
C 4 3.4641 3.0000 1.0000 0.0000
C 5 3.0000 1.7321 1.0000 1.7320 0.0000
C 6 1.7321 1.7321 1.0000 1.7320 1.7320 0.0000
C 7 1.0000 1.0000 1.7321 2.6458 2.0000 1.0001
C 8 1.0000 2.0000 3.4641 4.3589 3.6055 2.6458
H 9 2.4825 1.1121 1.1766 2.1114 0.6200 1.5200
H 10 3.3533 1.8397 1.6200 2.2901 0.6200 2.2901
H 11 3.5505 2.3521 1.1766 1.5200 0.6200 2.1114
H 12 3.8121 3.0634 1.1766 0.6200 1.5200 2.1114
H 13 4.0131 3.6201 1.6200 0.6201 2.2901 2.2901
H 14 3.1995 3.0634 1.1766 0.6200 2.1114 1.5200
H 15 1.8397 2.2901 1.4158 1.8396 2.2901 0.6200
H 16 1.1766 2.5557 3.8121 4.6402 4.0750 2.9083
H 17 1.6199 2.3715 4.0130 4.9339 4.0601 3.2380
H 18 1.1766 1.4955 3.1995 4.1517 3.1879 2.5121
C 7 C 8 H 9 H 10 H 11 H 12
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C 7 0.0000
C 8 1.7320 0.0000
H 9 1.4956 3.0148 0.0000
H 10 2.3716 3.8242 0.8768 0.0000
H 11 2.5559 4.2047 1.2400 0.8768 0.0000
H 12 2.9083 4.6402 2.0379 1.9721 1.1121 0.0000
H 13 3.2380 4.9340 2.7145 2.8059 1.9721 0.8768
H 14 2.5121 4.1517 2.3520 2.7145 2.0379 1.2399
H 15 1.4158 2.8292 2.1342 2.8736 2.5889 2.3470
H 16 2.1114 0.6200 3.5086 4.3470 4.6551 4.9832
H 17 2.2900 0.6200 3.4507 4.2100 4.6722 5.1842
H 18 1.5200 0.6200 2.5761 3.3349 3.8024 4.3589
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8769 0.0000
H 15 2.2901 1.4244 0.0000
H 16 5.1843 4.3589 2.9660 0.0000
H 17 5.5188 4.7519 3.4457 0.8768 0.0000
H 18 4.7520 4.0301 2.8250 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4648551614
O 2 -0.2456360861
C 3 -0.0689689711
C 4 -0.0435380659
C 5 -0.0435380659
C 6 0.0212073038
C 7 0.3316135180
C 8 0.0819758441
H 9 0.0274388896
H 10 0.0274388896
H 11 0.0274388896
H 12 0.0274388896
H 13 0.0274388896
H 14 0.0274388896
H 15 0.0688128699
H 16 0.0660978257
H 17 0.0660978257
H 18 0.0660978257
BOND ANGLES
8 1 7 C3 O3 C2 119.999
7 1 8 C2 O3 C3 119.999
1 8 16 O3 C3 HC 90.001
1 8 17 O3 C3 HC 179.974
1 8 18 O3 C3 HC 89.999
5 3 4 C3 C2 C3 120.001
3 4 12 C2 C3 HC 90.001
3 4 13 C2 C3 HC 179.974
3 4 14 C2 C3 HC 89.999
6 3 4 C2 C2 C3 119.999
3 4 12 C2 C3 HC 90.001
3 4 13 C2 C3 HC 179.974
3 4 14 C2 C3 HC 89.999
4 3 5 C3 C2 C3 120.001
3 5 9 C2 C3 HC 90.000
3 5 10 C2 C3 HC 179.974
3 5 11 C2 C3 HC 90.000
6 3 5 C2 C2 C3 120.001
3 5 9 C2 C3 HC 90.000
3 5 10 C2 C3 HC 179.974
3 5 11 C2 C3 HC 90.000
4 3 6 C3 C2 C2 119.999
3 6 7 C2 C2 C2 120.001
3 6 15 C2 C2 HC 120.001
5 3 6 C3 C2 C2 120.001
3 6 7 C2 C2 C2 120.001
3 6 15 C2 C2 HC 120.001
13 4 12 HC C3 HC 89.995
14 4 12 HC C3 HC 179.974
12 4 13 HC C3 HC 89.995
14 4 13 HC C3 HC 90.005
12 4 14 HC C3 HC 179.974
13 4 14 HC C3 HC 90.005
10 5 9 HC C3 HC 90.000
11 5 9 HC C3 HC 179.974
9 5 10 HC C3 HC 90.000
11 5 10 HC C3 HC 90.000
9 5 11 HC C3 HC 179.974
10 5 11 HC C3 HC 90.000
15 6 7 HC C2 C2 119.998
7 6 15 C2 C2 HC 119.998
17 8 16 HC C3 HC 90.000
18 8 16 HC C3 HC 179.974
16 8 17 HC C3 HC 90.000
18 8 17 HC C3 HC 90.000
16 8 18 HC C3 HC 179.974
17 8 18 HC C3 HC 90.000
TORSION ANGLES
8 1 7 2 0.026
8 1 7 6 179.974
7 1 8 16 179.974
7 1 8 17 0.026
7 1 8 18 0.026
5 3 4 12 0.026
5 3 4 13 0.026
5 3 4 14 179.974
6 3 4 12 179.974
6 3 4 13 179.974
6 3 4 14 0.026
4 3 5 9 179.974
4 3 5 10 180.000
4 3 5 11 0.026
6 3 5 9 0.026
6 3 5 10 180.000
6 3 5 11 179.974
4 3 6 7 179.974
4 3 6 15 0.026
5 3 6 7 0.026
5 3 6 15 179.974
3 6 7 1 179.974
3 6 7 2 0.026
15 6 7 1 0.026
15 6 7 2 179.974
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