|
Ethyl 3-hydroxyhexanoate |
|
|
|
ID: API-45514 CAS:2305-25-1 Supplier:APIchem SMILES:OC(CCC)CC(=O)OCC ChemMol.com FORMULA: C8H16O3
MASS: 160.2108
EXACT MASS: 160.1099444
INTERATOMIC DISTANCES
O 1 O 2 O 3 C 4 C 5 C 6
------------------------------------------------------------------
O 1 0.0000
O 2 3.0000 0.0000
O 3 1.7320 1.7321 0.0000
C 4 1.0000 2.6458 2.0000 0.0000
C 5 1.7321 3.4642 3.0000 1.0001 0.0000
C 6 2.0000 4.3590 3.6055 1.7321 1.0000 0.0000
C 7 1.7320 1.7321 1.7320 1.0000 1.7321 2.6458
C 8 3.0000 5.1962 4.5826 2.6458 1.7320 1.0000
C 9 2.0000 1.0001 1.0000 1.7320 2.6458 3.4641
C 10 3.6055 1.0000 2.0000 3.4641 4.3590 5.1962
C 11 4.5826 1.7320 3.0000 4.3589 5.1962 6.0828
H 12 0.8743 2.2146 1.3800 0.6200 1.6200 2.2901
H 13 2.0296 3.1022 2.9561 1.0813 0.6201 1.5968
H 14 2.3452 3.8918 3.5889 1.5968 0.6200 1.0813
H 15 2.3451 1.4157 2.0296 1.5967 2.1829 3.1512
H 16 2.0296 2.1829 2.3451 1.0813 1.4157 2.4060
H 17 2.1944 4.8282 3.8981 2.1829 1.5967 0.6199
H 18 1.4332 4.0507 3.1101 1.4155 1.0812 0.6200
H 19 3.0634 4.9156 4.5067 2.5121 1.5200 1.1766
H 20 3.6200 5.7415 5.1927 3.2380 2.2900 1.6199
H 21 3.0634 5.5323 4.7390 2.9083 2.1114 1.1766
H 22 0.6201 3.6201 2.2901 1.4158 1.8397 1.7732
H 23 3.1101 1.0812 1.4332 3.1021 4.0507 4.8210
H 24 3.8981 1.5967 2.1944 3.8917 4.8282 5.6148
H 25 4.7390 2.1114 3.0634 4.6402 5.5323 6.3723
H 26 5.1927 2.2900 3.6200 4.9339 5.7415 6.6486
H 27 4.5067 1.5200 3.0634 4.1517 4.9156 5.8449
C 7 C 8 C 9 C 10 C 11 H 12
------------------------------------------------------------------
C 7 0.0000
C 8 3.4641 0.0000
C 9 1.0000 4.3589 0.0000
C 10 2.6458 6.0828 1.7321 0.0000
C 11 3.4641 6.9282 2.6458 1.0000 0.0000
H 12 0.8743 3.2380 1.2347 2.9436 3.8787 0.0000
H 13 1.4156 2.1829 2.4059 4.0507 4.8211 1.6310
H 14 2.1829 1.4156 3.1512 4.8282 5.6148 2.2128
H 15 0.6200 3.8917 1.0813 2.4060 3.1022 1.4767
H 16 0.6200 3.1022 1.5967 3.1512 3.8917 1.2869
H 17 3.1512 1.0812 3.8917 5.6148 6.5338 2.6726
H 18 2.4059 1.5968 3.1021 4.8210 5.7469 1.8777
H 19 3.1995 0.6200 4.1517 5.8449 6.6399 3.1297
H 20 4.0130 0.6200 4.9339 6.6486 7.4715 3.8389
H 21 3.8121 0.6200 4.6402 6.3723 7.2581 3.4558
H 22 2.2901 2.7430 2.6200 4.2101 5.1928 1.4674
H 23 2.4059 5.7469 1.4155 0.6200 1.5968 2.5340
H 24 3.1512 6.5338 2.1829 0.6199 1.0812 3.3298
H 25 3.8121 7.2581 2.9083 1.1766 0.6200 4.1123
H 26 4.0130 7.4715 3.2380 1.6199 0.6200 4.4726
H 27 3.1995 6.6399 2.5121 1.1766 0.6200 3.7345
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 0.7971 0.0000
H 15 1.7320 2.5291 0.0000
H 16 0.9350 1.7321 0.7970 0.0000
H 17 2.2064 1.6888 3.6917 2.9753 0.0000
H 18 1.6888 1.4515 2.9752 2.3121 0.7971 0.0000
H 19 1.8217 1.0254 3.5531 2.7563 1.5200 1.7880
H 20 2.6726 1.8777 4.4026 3.6063 1.6309 2.2128
H 21 2.6421 1.9300 4.2935 3.5240 0.8924 1.6344
H 22 2.2861 2.3980 2.9097 2.4960 1.7992 1.1540
H 23 3.8189 4.5664 2.3121 2.9752 5.1961 4.3990
H 24 4.5664 5.3283 2.9753 3.6917 5.9932 5.1961
H 25 5.2069 5.9908 3.5240 4.2935 6.7849 5.9896
H 26 5.3371 6.1338 3.6063 4.4026 7.1146 6.3322
H 27 4.4880 5.2851 2.7563 3.5531 6.3338 5.5630
H 19 H 20 H 21 H 22 H 23 H 24
------------------------------------------------------------------
H 19 0.0000
H 20 0.8768 0.0000
H 21 1.2399 0.8768 0.0000
H 22 2.9282 3.3532 2.6913 0.0000
H 23 5.5630 6.3322 5.9896 3.6980 0.0000
H 24 6.3338 7.1146 6.7849 4.4782 0.7971 0.0000
H 25 7.0109 7.8211 7.5482 5.3313 1.6344 0.8924
H 26 7.1587 8.0020 7.8211 5.8050 2.2128 1.6309
H 27 6.3082 7.1587 7.0109 5.1259 1.7880 1.5200
H 25 H 26 H 27
---------------------------------
H 25 0.0000
H 26 0.8768 0.0000
H 27 1.2399 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.3912473877
O 2 -0.4648483572
O 3 -0.2507578063
C 4 0.0652883239
C 5 -0.0265822547
C 6 -0.0535650875
C 7 0.0708572788
C 8 -0.0651961732
C 9 0.3095524267
C 10 0.0896485895
C 11 -0.0305884478
H 12 0.0598415391
H 13 0.0290063500
H 14 0.0290063500
H 15 0.0402981802
H 16 0.0402981802
H 17 0.0263440263
H 18 0.0263440263
H 19 0.0229785171
H 20 0.0229785171
H 21 0.0229785171
H 22 0.2097927407
H 23 0.0694455364
H 24 0.0694455364
H 25 0.0262269595
H 26 0.0262269595
H 27 0.0262269595
BOND ANGLES
22 1 4 HO O3 C3 119.997
1 4 5 O3 C3 C3 119.998
1 4 7 O3 C3 C3 120.001
1 4 12 O3 C3 HC 59.998
4 1 22 C3 O3 HO 119.997
10 2 9 C3 O3 C2 120.001
9 2 10 C2 O3 C3 120.001
2 10 11 O3 C3 C3 119.999
2 10 23 O3 C3 HC 79.993
2 10 24 O3 C3 HC 160.002
7 4 5 C3 C3 C3 120.001
4 5 6 C3 C3 C3 120.001
4 5 13 C3 C3 HC 79.996
4 5 14 C3 C3 HC 159.993
12 4 5 HC C3 C3 179.974
4 5 6 C3 C3 C3 120.001
4 5 13 C3 C3 HC 79.996
4 5 14 C3 C3 HC 159.993
5 4 7 C3 C3 C3 120.001
4 7 9 C3 C3 C2 119.999
4 7 15 C3 C3 HC 159.996
4 7 16 C3 C3 HC 80.006
12 4 7 HC C3 C3 60.002
4 7 9 C3 C3 C2 119.999
4 7 15 C3 C3 HC 159.996
4 7 16 C3 C3 HC 80.006
5 4 12 C3 C3 HC 179.974
7 4 12 C3 C3 HC 60.002
13 5 6 HC C3 C3 160.003
5 6 8 C3 C3 C3 119.999
5 6 17 C3 C3 HC 160.002
5 6 18 C3 C3 HC 79.993
14 5 6 HC C3 C3 80.006
5 6 8 C3 C3 C3 119.999
5 6 17 C3 C3 HC 160.002
5 6 18 C3 C3 HC 79.993
6 5 13 C3 C3 HC 160.003
14 5 13 HC C3 HC 79.997
6 5 14 C3 C3 HC 80.006
13 5 14 HC C3 HC 79.997
17 6 8 HC C3 C3 80.000
6 8 19 C3 C3 HC 89.999
6 8 20 C3 C3 HC 179.974
6 8 21 C3 C3 HC 90.001
18 6 8 HC C3 C3 160.009
6 8 19 C3 C3 HC 89.999
6 8 20 C3 C3 HC 179.974
6 8 21 C3 C3 HC 90.001
8 6 17 C3 C3 HC 80.000
18 6 17 HC C3 HC 80.009
8 6 18 C3 C3 HC 160.009
17 6 18 HC C3 HC 80.009
15 7 9 HC C3 C2 80.006
16 7 9 HC C3 C2 159.996
9 7 15 C2 C3 HC 80.006
16 7 15 HC C3 HC 79.990
9 7 16 C2 C3 HC 159.996
15 7 16 HC C3 HC 79.990
20 8 19 HC C3 HC 90.000
21 8 19 HC C3 HC 179.974
19 8 20 HC C3 HC 90.000
21 8 20 HC C3 HC 90.000
19 8 21 HC C3 HC 179.974
20 8 21 HC C3 HC 90.000
23 10 11 HC C3 C3 160.009
10 11 25 C3 C3 HC 90.001
10 11 26 C3 C3 HC 179.974
10 11 27 C3 C3 HC 89.999
24 10 11 HC C3 C3 80.000
10 11 25 C3 C3 HC 90.001
10 11 26 C3 C3 HC 179.974
10 11 27 C3 C3 HC 89.999
11 10 23 C3 C3 HC 160.009
24 10 23 HC C3 HC 80.009
11 10 24 C3 C3 HC 80.000
23 10 24 HC C3 HC 80.009
26 11 25 HC C3 HC 90.000
27 11 25 HC C3 HC 179.974
25 11 26 HC C3 HC 90.000
27 11 26 HC C3 HC 90.000
25 11 27 HC C3 HC 179.974
26 11 27 HC C3 HC 90.000
TORSION ANGLES
22 1 4 5 0.026
22 1 4 7 179.974
22 1 4 12 179.974
10 2 9 3 0.026
10 2 9 7 179.974
9 2 10 11 179.974
9 2 10 23 0.026
9 2 10 24 0.026
1 4 5 6 0.026
1 4 5 13 179.974
1 4 5 14 179.974
7 4 5 6 179.974
7 4 5 13 0.026
7 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 7 9 0.026
1 4 7 15 179.974
1 4 7 16 179.974
5 4 7 9 179.974
5 4 7 15 0.026
5 4 7 16 0.026
12 4 7 9 0.026
12 4 7 15 179.974
12 4 7 16 179.974
4 5 6 8 179.974
4 5 6 17 0.026
4 5 6 18 0.026
13 5 6 8 0.026
13 5 6 17 179.974
13 5 6 18 179.974
14 5 6 8 0.026
14 5 6 17 179.974
14 5 6 18 179.974
5 6 8 19 0.026
5 6 8 20 0.026
5 6 8 21 179.974
17 6 8 19 179.974
17 6 8 20 179.974
17 6 8 21 0.026
18 6 8 19 179.974
18 6 8 20 179.974
18 6 8 21 0.026
4 7 9 2 179.974
4 7 9 3 0.026
15 7 9 2 0.026
15 7 9 3 179.974
16 7 9 2 0.026
16 7 9 3 179.974
2 10 11 25 179.974
2 10 11 26 0.026
2 10 11 27 0.026
23 10 11 25 0.026
23 10 11 26 179.974
23 10 11 27 179.974
24 10 11 25 0.026
24 10 11 26 179.974
24 10 11 27 179.974
CHIRAL ATOMS
C 4 is chiral: counterclockwise
|