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3-(Tetrahydrofuran-2-yl)propionic acid |
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ID: API-42910 CAS:935-12-6 Supplier:APIchem SMILES:O1C(CCC1)CCC(=O)O ChemMol.com FORMULA: C7H12O3
MASS: 144.1684
EXACT MASS: 144.0786442
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
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O 1 0.0000
O 2 3.7046 0.0000
O 3 3.6779 1.7321 0.0000
C 4 1.0000 3.4641 3.0000 0.0000
C 5 1.6181 4.3965 3.6779 1.0000 0.0000
C 6 1.6181 5.0580 4.5663 1.6180 1.0000 0.0000
C 7 1.7820 2.6458 2.0000 1.0000 1.7821 2.5876
C 8 1.0000 4.7031 4.5663 1.6180 1.6180 1.0000
C 9 2.0886 1.7321 1.7320 1.7320 2.6767 3.3318
C 10 3.0884 1.0000 1.0000 2.6458 3.5129 4.2637
H 11 0.9063 2.9635 2.7741 0.6199 1.6153 2.1026
H 12 2.0015 4.1757 3.2496 1.1202 0.6200 1.6117
H 13 2.1990 4.9398 4.0789 1.6116 0.6200 1.1202
H 14 2.1990 5.4631 4.7971 2.0014 1.1202 0.6200
H 15 2.0014 5.5925 5.1737 2.1989 1.6116 0.6199
H 16 2.3986 2.4060 1.4332 1.5968 2.2510 3.1347
H 17 2.0509 3.1512 2.1943 1.0813 1.4934 2.4337
H 18 1.6116 5.3161 5.1738 2.1989 2.0014 1.1202
H 19 1.1202 4.7095 4.7971 2.0014 2.1989 1.6116
H 20 1.5291 2.1829 2.3451 1.4156 2.4139 2.9195
H 21 2.2947 1.4156 2.0295 2.1829 3.1692 3.7158
H 22 4.3078 0.6200 1.8397 4.0130 4.9155 5.6210
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 2.5876 0.0000
C 9 1.0000 3.0608 0.0000
C 10 1.7321 4.0554 1.0001 0.0000
H 11 0.9064 1.8210 1.2583 2.2407 0.0000
H 12 1.5351 2.1990 2.5190 3.2323 1.7041 0.0000
H 13 2.2973 2.0014 3.2403 4.0224 2.2303 0.8298
H 14 2.8881 1.6116 3.7317 4.6110 2.5595 1.6170
H 15 3.1853 1.1202 3.8801 4.8339 2.6294 2.2129
H 16 0.6200 3.2016 1.0812 1.4157 1.5091 1.8683
H 17 0.6200 2.6729 1.5967 2.1829 1.3137 1.0715
H 18 3.1853 0.6200 3.6807 4.6754 2.4397 2.6163
H 19 2.8881 0.6200 3.1768 4.1747 2.0264 2.7509
H 20 1.0812 2.5234 0.6200 1.5968 0.8251 2.4010
H 21 1.5967 3.2945 0.6200 1.0813 1.6165 3.0802
H 22 3.1407 5.3039 2.2901 1.4157 3.5408 4.6480
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.8704 0.0000
H 15 1.6169 0.8297 0.0000
H 16 2.6874 3.3712 3.7446 0.0000
H 17 1.8936 2.6077 3.0528 0.7970 0.0000
H 18 2.2380 1.6169 0.8704 3.7937 3.2222 0.0000
H 19 2.6163 2.2129 1.6169 3.5076 3.0826 0.8297
H 20 3.0180 3.3846 3.4253 1.4516 1.6889 3.1394
H 21 3.7583 4.1714 4.2209 1.6889 2.2064 3.9045
H 22 5.4358 6.0015 6.1687 2.8162 3.5956 5.9192
H 19 H 20 H 21 H 22
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H 19 0.0000
H 20 2.5853 0.0000
H 21 3.2962 0.7970 0.0000
H 22 5.3246 2.7806 2.0285 0.0000
ATOMIC CHARGES
O 1 -0.3765379762
O 2 -0.4806097679
O 3 -0.2510203748
C 4 0.0592689851
C 5 -0.0245107003
C 6 -0.0271117363
C 7 -0.0165431745
C 8 0.0480987751
C 9 0.0471107725
C 10 0.3047762708
H 11 0.0595867456
H 12 0.0290813562
H 13 0.0290813562
H 14 0.0288116350
H 15 0.0288116350
H 16 0.0295267428
H 17 0.0295267428
H 18 0.0559770544
H 19 0.0559770544
H 20 0.0378237252
H 21 0.0378237252
H 22 0.2950511536
BOND ANGLES
8 1 4 C3 O3 C3 107.997
1 4 5 O3 C3 C3 108.003
1 4 7 O3 C3 C3 126.000
1 4 11 O3 C3 HC 63.001
4 1 8 C3 O3 C3 107.997
1 8 18 O3 C3 HC 168.001
1 8 19 O3 C3 HC 84.000
22 2 10 HO O3 C2 120.002
10 2 22 C2 O3 HO 120.002
7 4 5 C3 C3 C3 125.997
4 5 6 C3 C3 C3 107.998
4 5 12 C3 C3 HC 84.000
4 5 13 C3 C3 HC 168.001
11 4 5 HC C3 C3 171.004
4 5 6 C3 C3 C3 107.998
4 5 12 C3 C3 HC 84.000
4 5 13 C3 C3 HC 168.001
5 4 7 C3 C3 C3 125.997
4 7 9 C3 C3 C3 119.998
4 7 16 C3 C3 HC 159.996
4 7 17 C3 C3 HC 80.002
11 4 7 HC C3 C3 63.000
4 7 9 C3 C3 C3 119.998
4 7 16 C3 C3 HC 159.996
4 7 17 C3 C3 HC 80.002
5 4 11 C3 C3 HC 171.004
7 4 11 C3 C3 HC 63.000
12 5 6 HC C3 C3 168.001
5 6 8 C3 C3 C3 107.998
5 6 14 C3 C3 HC 84.001
5 6 15 C3 C3 HC 167.999
13 5 6 HC C3 C3 84.001
5 6 8 C3 C3 C3 107.998
5 6 14 C3 C3 HC 84.001
5 6 15 C3 C3 HC 167.999
6 5 12 C3 C3 HC 168.001
13 5 12 HC C3 HC 84.001
6 5 13 C3 C3 HC 84.001
12 5 13 HC C3 HC 84.001
14 6 8 HC C3 C3 168.001
6 8 18 C3 C3 HC 83.996
6 8 19 C3 C3 HC 167.997
15 6 8 HC C3 C3 84.002
6 8 18 C3 C3 HC 83.996
6 8 19 C3 C3 HC 167.997
8 6 14 C3 C3 HC 168.001
15 6 14 HC C3 HC 83.999
8 6 15 C3 C3 HC 84.002
14 6 15 HC C3 HC 83.999
16 7 9 HC C3 C3 80.006
7 9 10 C3 C3 C2 120.004
7 9 20 C3 C3 HC 80.006
7 9 21 C3 C3 HC 159.999
17 7 9 HC C3 C3 159.999
7 9 10 C3 C3 C2 120.004
7 9 20 C3 C3 HC 80.006
7 9 21 C3 C3 HC 159.999
9 7 16 C3 C3 HC 80.006
17 7 16 HC C3 HC 79.993
9 7 17 C3 C3 HC 159.999
16 7 17 HC C3 HC 79.993
19 8 18 HC C3 HC 84.000
18 8 19 HC C3 HC 84.000
20 9 10 HC C3 C2 159.990
21 9 10 HC C3 C2 79.997
10 9 20 C2 C3 HC 159.990
21 9 20 HC C3 HC 79.993
10 9 21 C2 C3 HC 79.997
20 9 21 HC C3 HC 79.993
TORSION ANGLES
8 1 4 5 0.026
8 1 4 7 179.974
8 1 4 11 179.974
4 1 8 6 0.026
4 1 8 18 179.974
4 1 8 19 179.974
22 2 10 3 0.026
22 2 10 9 179.974
1 4 5 6 0.026
1 4 5 12 179.974
1 4 5 13 179.974
7 4 5 6 179.974
7 4 5 12 0.026
7 4 5 13 0.026
11 4 5 6 0.026
11 4 5 12 179.974
11 4 5 13 179.974
1 4 7 9 0.026
1 4 7 16 179.974
1 4 7 17 179.974
5 4 7 9 179.974
5 4 7 16 0.026
5 4 7 17 0.026
11 4 7 9 0.026
11 4 7 16 179.974
11 4 7 17 179.974
4 5 6 8 0.026
4 5 6 14 179.974
4 5 6 15 179.974
12 5 6 8 179.974
12 5 6 14 0.026
12 5 6 15 0.026
13 5 6 8 179.974
13 5 6 14 0.026
13 5 6 15 0.026
5 6 8 1 0.026
5 6 8 18 179.974
5 6 8 19 179.974
14 6 8 1 179.974
14 6 8 18 0.026
14 6 8 19 0.026
15 6 8 1 179.974
15 6 8 18 0.026
15 6 8 19 0.026
4 7 9 10 179.974
4 7 9 20 0.026
4 7 9 21 0.026
16 7 9 10 0.026
16 7 9 20 179.974
16 7 9 21 179.974
17 7 9 10 0.026
17 7 9 20 179.974
17 7 9 21 179.974
7 9 10 2 179.974
7 9 10 3 0.026
20 9 10 2 0.026
20 9 10 3 179.974
21 9 10 2 0.026
21 9 10 3 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
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