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5-Phenylvaleric acid |
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ID: API-45473 CAS:2270-20-4 Supplier:APIchem SMILES:OC(=O)CCCCc1ccccc1 ChemMol.com FORMULA: C11H14O2
MASS: 178.2277
EXACT MASS: 178.0993797
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7321 0.0000
C 3 3.4641 3.0000 0.0000
C 4 4.3589 3.6055 1.0000 0.0000
C 5 2.6458 2.0000 1.0000 1.7320 0.0000
C 6 5.1962 4.5826 1.7320 1.0000 2.6457 0.0000
C 7 1.7320 1.7321 1.7321 2.6458 1.0001 3.4641
C 8 6.0828 5.2915 2.6457 1.7320 3.4641 1.0000
C 9 5.2915 5.0000 2.0000 1.7320 3.0000 1.0000
C 10 1.0000 1.0001 2.6458 3.4641 1.7321 4.3589
C 11 6.9282 6.2450 3.4641 2.6457 4.3589 1.7320
C 12 6.2450 6.0000 3.0000 2.6457 4.0000 1.7320
C 13 7.0000 6.5574 3.6055 3.0000 4.5826 2.0000
H 14 3.8917 3.5889 0.6200 1.0813 1.5967 1.4156
H 15 3.1021 2.9561 0.6200 1.5968 1.0812 2.1829
H 16 4.0507 3.1102 1.0812 0.6200 1.4155 1.5967
H 17 4.8282 3.8982 1.5968 0.6200 2.1829 1.0812
H 18 2.4059 1.4332 1.5967 2.1829 0.6200 3.1512
H 19 3.1512 2.1943 1.0812 1.4155 0.6199 2.4059
H 20 2.1829 2.3451 1.4156 2.4059 1.0813 3.1022
H 21 1.4155 2.0296 2.1830 3.1513 1.5969 3.8918
H 22 6.1647 5.2100 2.8291 1.8396 3.5191 1.4157
H 23 4.8399 4.7206 1.7733 1.8397 2.7431 1.4158
H 24 7.4716 6.7055 4.0130 3.1407 4.8707 2.2900
H 25 6.4222 6.3328 3.3533 3.1408 4.3433 2.2901
H 26 7.5792 7.1725 4.2100 3.6200 5.1927 2.6200
H 27 0.6200 1.8397 4.0131 4.8708 3.1408 5.7415
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.3589 0.0000
C 9 3.6056 1.7320 0.0000
C 10 1.0000 5.1962 4.5826 0.0000
C 11 5.1962 1.0000 2.0000 6.0828 0.0000
C 12 4.5826 2.0000 1.0000 5.5678 1.7320 0.0000
C 13 5.2915 1.7320 1.7320 6.2450 1.0000 1.0000
H 14 2.1829 2.4059 1.4332 3.1512 3.1022 2.4267
H 15 1.4155 3.1512 2.1944 2.4059 3.8917 3.1671
H 16 2.4059 2.1829 2.3451 3.1022 3.1512 3.2657
H 17 3.1513 1.4155 2.0295 3.8918 2.4059 2.8113
H 18 1.0813 3.8917 3.5889 1.4156 4.8281 4.5875
H 19 1.5968 3.1021 2.9560 2.1829 4.0506 3.9399
H 20 0.6200 4.0507 3.1102 1.5967 4.8211 4.0630
H 21 0.6200 4.8282 3.8982 1.0812 5.6149 4.8385
H 22 4.4726 0.6200 2.2900 5.2330 1.4158 2.6199
H 23 3.2069 2.2901 0.6201 4.2029 2.6200 1.4158
H 24 5.7415 1.4158 2.6199 6.6018 0.6200 2.2900
H 25 4.8212 2.6200 1.4158 5.8193 2.2901 0.6201
H 26 5.8809 2.2901 2.2901 6.8428 1.4158 1.4158
H 27 2.2901 6.6018 5.8809 1.4158 7.4716 6.8428
C 13 H 14 H 15 H 16 H 17 H 18
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C 13 0.0000
H 14 3.1102 0.0000
H 15 3.8982 0.7971 0.0000
H 16 3.5889 1.4515 1.6888 0.0000
H 17 2.9561 1.6889 2.2064 0.7971 0.0000
H 18 5.1245 2.2063 1.6888 1.7320 2.5292 0.0000
H 19 4.3997 1.6888 1.4514 0.9350 1.7321 0.7971
H 20 4.8263 1.7320 0.9350 2.3121 2.9753 1.4515
H 21 5.6193 2.5292 1.7321 2.9753 3.6919 1.6889
H 22 2.2900 2.7169 3.3946 2.1355 1.3413 3.8653
H 23 2.2901 1.1541 1.7992 2.3980 2.2860 3.3572
H 24 1.4157 3.6870 4.4690 3.5955 2.8161 5.3074
H 25 1.4158 2.7467 3.4185 3.7574 3.3700 4.9496
H 26 0.6200 3.6980 4.4781 4.2079 3.5650 5.7400
H 27 7.5792 4.4690 3.6870 4.5177 5.3075 2.8161
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 1.6888 0.0000
H 21 2.2064 0.7971 0.0000
H 22 3.0690 4.2428 4.9904 0.0000
H 23 2.8258 2.6630 3.4290 2.8059 0.0000
H 24 4.5177 5.3920 6.1817 1.6200 3.2400 0.0000
H 25 4.3562 4.2619 5.0067 3.2400 1.6200 2.8059
H 26 5.0188 5.3995 6.1883 2.8059 2.8059 1.6199
H 27 3.5956 2.7806 2.0284 6.6486 5.4428 8.0021
H 25 H 26 H 27
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H 25 0.0000
H 26 1.6200 0.0000
H 27 7.0323 8.1644 0.0000
ATOMIC CHARGES
O 1 -0.4806105315
O 2 -0.2510215983
C 3 -0.0485633181
C 4 -0.0276676032
C 5 -0.0426895966
C 6 -0.0473556475
C 7 0.0447866544
C 8 -0.0585726906
C 9 -0.0585726906
C 10 0.3046921683
C 11 -0.0615013444
C 12 -0.0615013444
C 13 -0.0617417067
H 14 0.0268515086
H 15 0.0268515086
H 16 0.0313172501
H 17 0.0313172501
H 18 0.0270495427
H 19 0.0270495427
H 20 0.0377413394
H 21 0.0377413394
H 22 0.0620287854
H 23 0.0620287854
H 24 0.0617664460
H 25 0.0617664460
H 26 0.0617583555
H 27 0.2950511493
BOND ANGLES
27 1 10 HO O3 C2 120.001
10 1 27 C2 O3 HO 120.001
5 3 4 C3 C3 C3 120.001
3 4 6 C3 C3 Car 120.001
3 4 16 C3 C3 HC 79.995
3 4 17 C3 C3 HC 160.002
14 3 4 HC C3 C3 80.004
3 4 6 C3 C3 Car 120.001
3 4 16 C3 C3 HC 79.995
3 4 17 C3 C3 HC 160.002
15 3 4 HC C3 C3 160.002
3 4 6 C3 C3 Car 120.001
3 4 16 C3 C3 HC 79.995
3 4 17 C3 C3 HC 160.002
4 3 5 C3 C3 C3 120.001
3 5 7 C3 C3 C3 119.998
3 5 18 C3 C3 HC 160.004
3 5 19 C3 C3 HC 79.995
14 3 5 HC C3 C3 159.996
3 5 7 C3 C3 C3 119.998
3 5 18 C3 C3 HC 160.004
3 5 19 C3 C3 HC 79.995
15 3 5 HC C3 C3 79.997
3 5 7 C3 C3 C3 119.998
3 5 18 C3 C3 HC 160.004
3 5 19 C3 C3 HC 79.995
4 3 14 C3 C3 HC 80.004
5 3 14 C3 C3 HC 159.996
15 3 14 HC C3 HC 79.999
4 3 15 C3 C3 HC 160.002
5 3 15 C3 C3 HC 79.997
14 3 15 HC C3 HC 79.999
16 4 6 HC C3 Car 160.004
4 6 8 C3 Car Car 120.001
4 6 9 C3 Car Car 120.001
17 4 6 HC C3 Car 79.997
4 6 8 C3 Car Car 120.001
4 6 9 C3 Car Car 120.001
6 4 16 Car C3 HC 160.004
17 4 16 HC C3 HC 80.007
6 4 17 Car C3 HC 79.997
16 4 17 HC C3 HC 80.007
18 5 7 HC C3 C3 79.998
5 7 10 C3 C3 C2 119.998
5 7 20 C3 C3 HC 79.998
5 7 21 C3 C3 HC 160.005
19 5 7 HC C3 C3 160.007
5 7 10 C3 C3 C2 119.998
5 7 20 C3 C3 HC 79.998
5 7 21 C3 C3 HC 160.005
7 5 18 C3 C3 HC 79.998
19 5 18 HC C3 HC 80.009
7 5 19 C3 C3 HC 160.007
18 5 19 HC C3 HC 80.009
9 6 8 Car Car Car 119.999
6 8 11 Car Car Car 120.001
6 8 22 Car Car HC 119.998
8 6 9 Car Car Car 119.999
6 9 12 Car Car Car 120.001
6 9 23 Car Car HC 120.002
20 7 10 HC C3 C2 160.004
21 7 10 HC C3 C2 79.997
10 7 20 C2 C3 HC 160.004
21 7 20 HC C3 HC 80.007
10 7 21 C2 C3 HC 79.997
20 7 21 HC C3 HC 80.007
22 8 11 HC Car Car 120.002
8 11 13 Car Car Car 120.001
8 11 24 Car Car HC 120.002
11 8 22 Car Car HC 120.002
23 9 12 HC Car Car 119.997
9 12 13 Car Car Car 120.001
9 12 25 Car Car HC 119.997
12 9 23 Car Car HC 119.997
24 11 13 HC Car Car 119.998
11 13 26 Car Car HC 120.001
13 11 24 Car Car HC 119.998
25 12 13 HC Car Car 120.002
12 13 26 Car Car HC 120.001
13 12 25 Car Car HC 120.002
TORSION ANGLES
27 1 10 2 0.026
27 1 10 7 179.974
5 3 4 6 179.974
5 3 4 16 0.026
5 3 4 17 0.026
14 3 4 6 0.026
14 3 4 16 179.974
14 3 4 17 179.974
15 3 4 6 0.026
15 3 4 16 179.974
15 3 4 17 179.974
4 3 5 7 179.974
4 3 5 18 0.026
4 3 5 19 0.026
14 3 5 7 0.026
14 3 5 18 179.974
14 3 5 19 179.974
15 3 5 7 0.026
15 3 5 18 179.974
15 3 5 19 179.974
3 4 6 8 179.974
3 4 6 9 0.026
16 4 6 8 0.026
16 4 6 9 179.974
17 4 6 8 0.026
17 4 6 9 179.974
3 5 7 10 179.974
3 5 7 20 0.026
3 5 7 21 0.026
18 5 7 10 0.026
18 5 7 20 179.974
18 5 7 21 179.974
19 5 7 10 0.026
19 5 7 20 179.974
19 5 7 21 179.974
4 6 8 11 179.974
4 6 8 22 0.026
9 6 8 11 0.026
9 6 8 22 179.974
4 6 9 12 179.974
4 6 9 23 0.026
8 6 9 12 0.026
8 6 9 23 179.974
5 7 10 1 179.974
5 7 10 2 0.026
20 7 10 1 0.026
20 7 10 2 179.974
21 7 10 1 0.026
21 7 10 2 179.974
6 8 11 13 0.026
6 8 11 24 179.974
22 8 11 13 179.974
22 8 11 24 0.026
6 9 12 13 0.026
6 9 12 25 179.974
23 9 12 13 179.974
23 9 12 25 0.026
8 11 13 12 0.026
8 11 13 26 179.974
24 11 13 12 179.974
24 11 13 26 0.026
9 12 13 11 0.026
9 12 13 26 179.974
25 12 13 11 179.974
25 12 13 26 0.026
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