|
Tetrahydrofurfuryl acrylate |
|
|
|
ID: API-45665 CAS:2399-48-6 Supplier:APIchem SMILES:O1C(CCC1)COC(=O)C=C ChemMol.com FORMULA: C8H12O3
MASS: 156.1791
EXACT MASS: 156.0786442
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 2.0886 0.0000
O 3 3.6779 1.7320 0.0000
C 4 0.9999 1.7320 3.0000 0.0000
C 5 1.6180 2.6767 3.6779 1.0000 0.0000
C 6 1.6180 3.3318 4.5663 1.6180 1.0000 0.0000
C 7 0.9999 3.0608 4.5663 1.6180 1.6180 1.0000
C 8 1.7820 1.0000 2.0000 1.0000 1.7821 2.5876
C 9 3.0884 1.0000 0.9999 2.6458 3.5129 4.2636
C 10 3.7047 1.7321 1.7321 3.4641 4.3965 5.0580
C 11 4.6797 2.6457 2.0000 4.3589 5.2445 5.9717
H 12 0.9063 1.2583 2.7741 0.6199 1.6153 2.1026
H 13 2.0014 2.5190 3.2496 1.1202 0.6200 1.6117
H 14 2.1989 3.2403 4.0789 1.6116 0.6200 1.1202
H 15 2.1989 3.7317 4.7971 2.0014 1.1202 0.6200
H 16 2.0013 3.8801 5.1737 2.1989 1.6116 0.6199
H 17 1.6116 3.6807 5.1738 2.1989 2.0014 1.1202
H 18 1.1202 3.1768 4.7971 2.0014 2.1989 1.6116
H 19 2.3986 1.0812 1.4332 1.5968 2.2510 3.1347
H 20 2.0509 1.5967 2.1943 1.0813 1.4934 2.4337
H 21 3.5882 1.8396 2.2900 3.5191 4.4964 5.0547
H 22 5.1107 3.1407 2.6199 4.8707 5.7846 6.4711
H 23 4.9130 2.8292 1.7732 4.4726 5.2920 6.0895
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 2.5876 0.0000
C 9 4.0554 1.7320 0.0000
C 10 4.7031 2.6458 1.0000 0.0000
C 11 5.6742 3.4641 1.7320 0.9999 0.0000
H 12 1.8210 0.9064 2.2406 2.9635 3.9012 0.0000
H 13 2.1990 1.5351 3.2322 4.1757 4.9535 1.7041
H 14 2.0014 2.2973 4.0224 4.9398 5.7516 2.2303
H 15 1.6116 2.8881 4.6110 5.4631 6.3388 2.5595
H 16 1.1202 3.1853 4.8339 5.5925 6.5258 2.6294
H 17 0.6200 3.1853 4.6754 5.3161 6.2905 2.4397
H 18 0.6200 2.8881 4.1747 4.7095 5.7021 2.0264
H 19 3.2016 0.6200 1.4156 2.4060 3.1022 1.5091
H 20 2.6729 0.6200 2.1829 3.1512 3.8917 1.3137
H 21 4.5839 2.8291 1.4158 0.6200 1.4158 2.9576
H 22 6.1104 4.0129 2.2900 1.4157 0.6199 4.3790
H 23 5.8900 3.5191 1.8397 1.4158 0.6201 4.0795
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.8298 0.0000
H 15 1.6170 0.8704 0.0000
H 16 2.2129 1.6169 0.8297 0.0000
H 17 2.6163 2.2380 1.6169 0.8704 0.0000
H 18 2.7509 2.6163 2.2129 1.6169 0.8297 0.0000
H 19 1.8683 2.6874 3.3712 3.7446 3.7937 3.5076
H 20 1.0715 1.8936 2.6077 3.0528 3.2222 3.0826
H 21 4.3578 5.0736 5.5121 5.5489 5.1808 4.5101
H 22 5.5222 6.3090 6.8649 7.0081 6.7204 6.0897
H 23 4.9368 5.7558 6.4055 6.6678 6.5099 5.9784
H 19 H 20 H 21 H 22 H 23
-------------------------------------------------------
H 19 0.0000
H 20 0.7970 0.0000
H 21 2.7169 3.3946 0.0000
H 22 3.6870 4.4690 1.6200 0.0000
H 23 3.0690 3.8653 1.9436 1.0739 0.0000
ATOMIC CHARGES
O 1 -0.3731991746
O 2 -0.4589647078
O 3 -0.2456439453
C 4 0.0927613925
C 5 -0.0213167339
C 6 -0.0269978457
C 7 0.0482489194
C 8 0.1188260089
C 9 0.3314503596
C 10 0.0154201299
C 11 -0.0919410849
H 12 0.0629827096
H 13 0.0291924016
H 14 0.0291924016
H 15 0.0288130781
H 16 0.0288130781
H 17 0.0559790096
H 18 0.0559790096
H 19 0.0723656668
H 20 0.0723656668
H 21 0.0682829238
H 22 0.0536953682
H 23 0.0536953682
BOND ANGLES
7 1 4 C3 O3 C3 108.007
1 4 5 O3 C3 C3 107.998
1 4 8 O3 C3 C3 126.005
1 4 12 O3 C3 HC 63.005
4 1 7 C3 O3 C3 108.007
1 7 17 O3 C3 HC 168.005
1 7 18 O3 C3 HC 84.005
9 2 8 C2 O3 C3 119.998
2 8 19 O3 C3 HC 80.006
2 8 20 O3 C3 HC 159.999
8 2 9 C3 O3 C2 119.998
2 9 10 O3 C2 C2 119.997
8 4 5 C3 C3 C3 125.997
4 5 6 C3 C3 C3 107.998
4 5 13 C3 C3 HC 84.000
4 5 14 C3 C3 HC 168.001
12 4 5 HC C3 C3 171.004
4 5 6 C3 C3 C3 107.998
4 5 13 C3 C3 HC 84.000
4 5 14 C3 C3 HC 168.001
5 4 8 C3 C3 C3 125.997
4 8 19 C3 C3 HC 159.996
4 8 20 C3 C3 HC 80.002
12 4 8 HC C3 C3 63.000
4 8 19 C3 C3 HC 159.996
4 8 20 C3 C3 HC 80.002
5 4 12 C3 C3 HC 171.004
8 4 12 C3 C3 HC 63.000
13 5 6 HC C3 C3 168.001
5 6 7 C3 C3 C3 107.998
5 6 15 C3 C3 HC 84.001
5 6 16 C3 C3 HC 167.999
14 5 6 HC C3 C3 84.001
5 6 7 C3 C3 C3 107.998
5 6 15 C3 C3 HC 84.001
5 6 16 C3 C3 HC 167.999
6 5 13 C3 C3 HC 168.001
14 5 13 HC C3 HC 84.001
6 5 14 C3 C3 HC 84.001
13 5 14 HC C3 HC 84.001
15 6 7 HC C3 C3 168.001
6 7 17 C3 C3 HC 83.996
6 7 18 C3 C3 HC 167.997
16 6 7 HC C3 C3 84.002
6 7 17 C3 C3 HC 83.996
6 7 18 C3 C3 HC 167.997
7 6 15 C3 C3 HC 168.001
16 6 15 HC C3 HC 83.999
7 6 16 C3 C3 HC 84.002
15 6 16 HC C3 HC 83.999
18 7 17 HC C3 HC 84.000
17 7 18 HC C3 HC 84.000
20 8 19 HC C3 HC 79.993
19 8 20 HC C3 HC 79.993
21 10 11 HC C2 C2 120.007
10 11 22 C2 C2 HC 120.001
10 11 23 C2 C2 HC 120.000
11 10 21 C2 C2 HC 120.007
23 11 22 HC C2 HC 119.999
22 11 23 HC C2 HC 119.999
TORSION ANGLES
7 1 4 5 0.026
7 1 4 8 179.974
7 1 4 12 179.974
4 1 7 6 0.026
4 1 7 17 179.974
4 1 7 18 179.974
9 2 8 4 179.974
9 2 8 19 0.026
9 2 8 20 0.026
8 2 9 3 0.026
8 2 9 10 179.974
1 4 5 6 0.026
1 4 5 13 179.974
1 4 5 14 179.974
8 4 5 6 179.974
8 4 5 13 0.026
8 4 5 14 0.026
12 4 5 6 0.026
12 4 5 13 179.974
12 4 5 14 179.974
1 4 8 2 0.026
1 4 8 19 179.974
1 4 8 20 179.974
5 4 8 2 179.974
5 4 8 19 0.026
5 4 8 20 0.026
12 4 8 2 0.026
12 4 8 19 179.974
12 4 8 20 179.974
4 5 6 7 0.026
4 5 6 15 179.974
4 5 6 16 179.974
13 5 6 7 179.974
13 5 6 15 0.026
13 5 6 16 0.026
14 5 6 7 179.974
14 5 6 15 0.026
14 5 6 16 0.026
5 6 7 1 0.026
5 6 7 17 179.974
5 6 7 18 179.974
15 6 7 1 179.974
15 6 7 17 0.026
15 6 7 18 0.026
16 6 7 1 179.974
16 6 7 17 0.026
16 6 7 18 0.026
2 9 10 11 179.974
2 9 10 21 0.026
3 9 10 11 0.026
3 9 10 21 179.974
9 10 11 22 179.974
9 10 11 23 0.026
21 10 11 22 0.026
21 10 11 23 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
|