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3-Decanone |
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ID: API-42844 CAS:928-80-3 Supplier:APIchem SMILES:O=C(CCCCCCC)CC ChemMol.com FORMULA: C10H20O
MASS: 156.2652
EXACT MASS: 156.1514153
INTERATOMIC DISTANCES
O 1 C 2 C 3 C 4 C 5 C 6
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O 1 0.0000
C 2 3.0000 0.0000
C 3 3.6056 1.0001 0.0000
C 4 2.0000 1.0000 1.7321 0.0000
C 5 4.5826 1.7321 1.0000 2.6458 0.0000
C 6 1.7321 1.7320 2.6458 1.0000 3.4641 0.0000
C 7 5.2915 2.6458 1.7320 3.4641 1.0000 4.3589
C 8 1.0000 2.6458 3.4642 1.7321 4.3590 1.0001
C 9 6.2450 3.4641 2.6457 4.3589 1.7320 5.1961
C 10 1.7320 3.4641 4.3590 2.6458 5.1962 1.7321
C 11 2.0000 4.3589 5.1962 3.4641 6.0828 2.6458
H 12 3.5890 0.6201 1.0813 1.5968 1.4156 2.1829
H 13 2.9562 0.6200 1.5968 1.0813 2.1829 1.4156
H 14 3.1102 1.0812 0.6200 1.4155 1.5968 2.4059
H 15 3.8982 1.5968 0.6199 2.1829 1.0812 3.1512
H 16 1.4333 1.5967 2.1829 0.6199 3.1512 1.0812
H 17 2.1944 1.0812 1.4156 0.6199 2.4060 1.5967
H 18 5.1246 2.1829 1.5967 3.1512 0.6200 3.8917
H 19 4.3998 1.4156 1.0812 2.4059 0.6201 3.1021
H 20 2.3452 1.4156 2.4060 1.0813 3.1022 0.6200
H 21 2.0296 2.1828 3.1512 1.5967 3.8917 0.6200
H 22 4.8264 2.4060 1.4155 3.1022 1.0812 4.0507
H 23 5.6193 3.1512 2.1828 3.8917 1.5967 4.8281
H 24 6.4446 3.8121 2.9082 4.6402 2.1114 5.5322
H 25 6.8429 4.0131 3.2380 4.9340 2.2901 5.7415
H 26 6.1022 3.1995 2.5120 4.1517 1.5200 4.9155
H 27 2.0296 3.1021 4.0507 2.4059 4.8211 1.4156
H 28 2.3451 3.8917 4.8282 3.1512 5.6148 2.1829
H 29 2.5557 4.6402 5.5323 3.8121 6.3723 2.9083
H 30 2.3715 4.9339 5.7415 4.0130 6.6486 3.2380
H 31 1.4955 4.1517 4.9156 3.1995 5.8449 2.5121
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 5.1962 0.0000
C 9 1.0000 6.0828 0.0000
C 10 6.0828 1.0000 6.9282 0.0000
C 11 6.9282 1.7320 7.8102 1.0000 0.0000
H 12 2.4059 3.1513 3.1021 3.8918 4.8282 0.0000
H 13 3.1512 2.4060 3.8917 3.1022 4.0507 0.7971
H 14 2.1829 3.1022 3.1512 4.0507 4.8210 1.4515
H 15 1.4155 3.8918 2.4059 4.8282 5.6148 1.6888
H 16 3.8917 1.4156 4.8281 2.4060 3.1022 2.2064
H 17 3.1022 2.1829 4.0507 3.1512 3.8917 1.6889
H 18 1.0813 4.8282 1.4156 5.6148 6.5339 1.7320
H 19 1.5968 4.0507 2.1829 4.8211 5.7469 0.9349
H 20 4.0507 1.5968 4.8211 2.1829 3.1512 1.7321
H 21 4.8281 1.0813 5.6147 1.4157 2.4060 2.5291
H 22 0.6199 4.8211 1.5967 5.7470 6.5469 2.3121
H 23 0.6199 5.6148 1.0812 6.5338 7.3421 2.9752
H 24 1.1766 6.3723 0.6200 7.2581 8.1043 3.5239
H 25 1.6200 6.6487 0.6201 7.4716 8.3705 3.6063
H 26 1.1766 5.8449 0.6200 6.6399 7.5557 2.7562
H 27 5.7469 1.0812 6.5469 0.6201 1.5968 3.4641
H 28 6.5339 1.5967 7.3421 0.6200 1.0813 4.2612
H 29 7.2581 2.1114 8.1043 1.1766 0.6200 5.0577
H 30 7.4715 2.2900 8.3704 1.6199 0.6200 5.4201
H 31 6.6399 1.5200 7.5557 1.1766 0.6200 4.6702
H 13 H 14 H 15 H 16 H 17 H 18
------------------------------------------------------------------
H 13 0.0000
H 14 1.6888 0.0000
H 15 2.2064 0.7971 0.0000
H 16 1.6888 1.7320 2.5291 0.0000
H 17 1.4515 0.9350 1.7321 0.7970 0.0000
H 18 2.5291 2.2064 1.6888 3.6917 2.9753 0.0000
H 19 1.7320 1.6888 1.4515 2.9752 2.3121 0.7971
H 20 0.9350 2.3121 2.9753 1.4515 1.6888 3.4641
H 21 1.7320 2.9752 3.6917 1.6888 2.2063 4.2611
H 22 2.9753 1.7321 0.9350 3.4641 2.6671 1.4515
H 23 3.6917 2.5291 1.7320 4.2611 3.4641 1.6888
H 24 4.2935 3.3355 2.5474 5.0576 4.2642 1.9300
H 25 4.4027 3.7600 3.0231 5.4201 4.6497 1.8778
H 26 3.5531 3.0828 2.4199 4.6701 3.9245 1.0254
H 27 2.6670 3.8189 4.5664 2.3121 2.9752 5.1961
H 28 3.4641 4.5664 5.3283 2.9753 3.6917 5.9932
H 29 4.2642 5.2069 5.9908 3.5240 4.2935 6.7849
H 30 4.6496 5.3370 6.1338 3.6063 4.4026 7.1146
H 31 3.9245 4.4880 5.2851 2.7563 3.5531 6.3338
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 2.6670 0.0000
H 21 3.4640 0.7970 0.0000
H 22 1.6889 3.8190 4.5664 0.0000
H 23 2.2064 4.5664 5.3282 0.7970 0.0000
H 24 2.6421 5.2069 5.9907 1.6343 0.8924 0.0000
H 25 2.6727 5.3372 6.1338 2.2128 1.6309 0.8768
H 26 1.8217 4.4880 5.2850 1.7879 1.5200 1.2399
H 27 4.3990 1.7320 0.9350 5.4611 6.2331 6.9140
H 28 5.1961 2.5291 1.7321 6.2332 7.0108 7.7034
H 29 5.9896 3.3355 2.5476 6.9141 7.7034 8.4337
H 30 6.3323 3.7599 3.0232 7.0685 7.8653 8.6454
H 31 5.5630 3.0828 2.4200 6.2200 7.0170 7.8102
H 25 H 26 H 27 H 28 H 29 H 30
------------------------------------------------------------------
H 25 0.0000
H 26 0.8769 0.0000
H 27 7.0685 6.2199 0.0000
H 28 7.8654 7.0170 0.7971 0.0000
H 29 8.6455 7.8102 1.6344 0.8924 0.0000
H 30 8.9385 8.1334 2.2128 1.6310 0.8768 0.0000
H 31 8.1335 7.3448 1.7880 1.5201 1.2399 0.8768
H 31
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H 31 0.0000
ATOMIC CHARGES
O 1 -0.2974200680
C 2 -0.0526732854
C 3 -0.0530548496
C 4 -0.0463754854
C 5 -0.0533057554
C 6 0.0058116875
C 7 -0.0559109597
C 8 0.1331119431
C 9 -0.0652762791
C 10 0.0029854591
C 11 -0.0585761475
H 12 0.0265388510
H 13 0.0265388510
H 14 0.0265284650
H 15 0.0265284650
H 16 0.0269268701
H 17 0.0269268701
H 18 0.0265200495
H 19 0.0265200495
H 20 0.0341521317
H 21 0.0341521317
H 22 0.0262646413
H 23 0.0262646413
H 24 0.0229775121
H 25 0.0229775121
H 26 0.0229775121
H 27 0.0338833108
H 28 0.0338833108
H 29 0.0233741885
H 30 0.0233741885
H 31 0.0233741885
BOND ANGLES
4 2 3 C3 C3 C3 120.001
2 3 5 C3 C3 C3 120.001
2 3 14 C3 C3 HC 79.990
2 3 15 C3 C3 HC 159.999
12 2 3 HC C3 C3 79.996
2 3 5 C3 C3 C3 120.001
2 3 14 C3 C3 HC 79.990
2 3 15 C3 C3 HC 159.999
13 2 3 HC C3 C3 159.993
2 3 5 C3 C3 C3 120.001
2 3 14 C3 C3 HC 79.990
2 3 15 C3 C3 HC 159.999
3 2 4 C3 C3 C3 120.001
2 4 6 C3 C3 C3 119.999
2 4 16 C3 C3 HC 160.002
2 4 17 C3 C3 HC 80.000
12 2 4 HC C3 C3 160.003
2 4 6 C3 C3 C3 119.999
2 4 16 C3 C3 HC 160.002
2 4 17 C3 C3 HC 80.000
13 2 4 HC C3 C3 80.006
2 4 6 C3 C3 C3 119.999
2 4 16 C3 C3 HC 160.002
2 4 17 C3 C3 HC 80.000
3 2 12 C3 C3 HC 79.996
4 2 12 C3 C3 HC 160.003
13 2 12 HC C3 HC 79.997
3 2 13 C3 C3 HC 159.993
4 2 13 C3 C3 HC 80.006
12 2 13 HC C3 HC 79.997
14 3 5 HC C3 C3 160.009
3 5 7 C3 C3 C3 119.999
3 5 18 C3 C3 HC 159.996
3 5 19 C3 C3 HC 79.999
15 3 5 HC C3 C3 80.000
3 5 7 C3 C3 C3 119.999
3 5 18 C3 C3 HC 159.996
3 5 19 C3 C3 HC 79.999
5 3 14 C3 C3 HC 160.009
15 3 14 HC C3 HC 80.009
5 3 15 C3 C3 HC 80.000
14 3 15 HC C3 HC 80.009
16 4 6 HC C3 C3 80.000
4 6 8 C3 C3 C2 120.001
4 6 20 C3 C3 HC 80.006
4 6 21 C3 C3 HC 159.996
17 4 6 HC C3 C3 160.002
4 6 8 C3 C3 C2 120.001
4 6 20 C3 C3 HC 80.006
4 6 21 C3 C3 HC 159.996
6 4 16 C3 C3 HC 80.000
17 4 16 HC C3 HC 80.002
6 4 17 C3 C3 HC 160.002
16 4 17 HC C3 HC 80.002
18 5 7 HC C3 C3 80.006
5 7 9 C3 C3 C3 119.999
5 7 22 C3 C3 HC 80.000
5 7 23 C3 C3 HC 160.002
19 5 7 HC C3 C3 160.003
5 7 9 C3 C3 C3 119.999
5 7 22 C3 C3 HC 80.000
5 7 23 C3 C3 HC 160.002
7 5 18 C3 C3 HC 80.006
19 5 18 HC C3 HC 79.997
7 5 19 C3 C3 HC 160.003
18 5 19 HC C3 HC 79.997
20 6 8 HC C3 C2 159.993
6 8 10 C3 C2 C3 120.001
21 6 8 HC C3 C2 80.003
6 8 10 C3 C2 C3 120.001
8 6 20 C2 C3 HC 159.993
21 6 20 HC C3 HC 79.990
8 6 21 C2 C3 HC 80.003
20 6 21 HC C3 HC 79.990
22 7 9 HC C3 C3 160.002
7 9 24 C3 C3 HC 90.001
7 9 25 C3 C3 HC 179.974
7 9 26 C3 C3 HC 89.999
23 7 9 HC C3 C3 80.000
7 9 24 C3 C3 HC 90.001
7 9 25 C3 C3 HC 179.974
7 9 26 C3 C3 HC 89.999
9 7 22 C3 C3 HC 160.002
23 7 22 HC C3 HC 80.002
9 7 23 C3 C3 HC 80.000
22 7 23 HC C3 HC 80.002
25 9 24 HC C3 HC 89.995
26 9 24 HC C3 HC 179.974
24 9 25 HC C3 HC 89.995
26 9 25 HC C3 HC 90.005
24 9 26 HC C3 HC 179.974
25 9 26 HC C3 HC 90.005
27 10 11 HC C3 C3 160.003
10 11 29 C3 C3 HC 90.001
10 11 30 C3 C3 HC 179.974
10 11 31 C3 C3 HC 89.999
28 10 11 HC C3 C3 80.006
10 11 29 C3 C3 HC 90.001
10 11 30 C3 C3 HC 179.974
10 11 31 C3 C3 HC 89.999
11 10 27 C3 C3 HC 160.003
28 10 27 HC C3 HC 79.997
11 10 28 C3 C3 HC 80.006
27 10 28 HC C3 HC 79.997
30 11 29 HC C3 HC 90.000
31 11 29 HC C3 HC 179.974
29 11 30 HC C3 HC 90.000
31 11 30 HC C3 HC 90.000
29 11 31 HC C3 HC 179.974
30 11 31 HC C3 HC 90.000
TORSION ANGLES
4 2 3 5 179.974
4 2 3 14 0.026
4 2 3 15 0.026
12 2 3 5 0.026
12 2 3 14 179.974
12 2 3 15 179.974
13 2 3 5 0.026
13 2 3 14 179.974
13 2 3 15 179.974
3 2 4 6 179.974
3 2 4 16 0.026
3 2 4 17 0.026
12 2 4 6 0.026
12 2 4 16 179.974
12 2 4 17 179.974
13 2 4 6 0.026
13 2 4 16 179.974
13 2 4 17 179.974
2 3 5 7 179.974
2 3 5 18 0.026
2 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
2 4 6 8 179.974
2 4 6 20 0.026
2 4 6 21 0.026
16 4 6 8 0.026
16 4 6 20 179.974
16 4 6 21 179.974
17 4 6 8 0.026
17 4 6 20 179.974
17 4 6 21 179.974
3 5 7 9 179.974
3 5 7 22 0.026
3 5 7 23 0.026
18 5 7 9 0.026
18 5 7 22 179.974
18 5 7 23 179.974
19 5 7 9 0.026
19 5 7 22 179.974
19 5 7 23 179.974
4 6 8 1 0.026
4 6 8 10 179.974
20 6 8 1 179.974
20 6 8 10 0.026
21 6 8 1 179.974
21 6 8 10 0.026
5 7 9 24 179.974
5 7 9 25 179.974
5 7 9 26 0.026
22 7 9 24 0.026
22 7 9 25 0.026
22 7 9 26 179.974
23 7 9 24 0.026
23 7 9 25 0.026
23 7 9 26 179.974
1 8 10 11 0.026
1 8 10 27 179.974
1 8 10 28 179.974
6 8 10 11 179.974
6 8 10 27 0.026
6 8 10 28 0.026
8 10 11 29 179.974
8 10 11 30 0.026
8 10 11 31 0.026
27 10 11 29 0.026
27 10 11 30 179.974
27 10 11 31 179.974
28 10 11 29 0.026
28 10 11 30 179.974
28 10 11 31 179.974
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