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Dihydromyrcene |
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ID: API-45742 CAS:2436-90-0 Supplier:APIchem SMILES:C(CC/C=C(/C)C)(C)C=C ChemMol.com FORMULA: C10H18
MASS: 138.2499
EXACT MASS: 138.1408506
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.0001 0.0000
C 3 1.7321 1.0000 0.0000
C 4 1.0000 1.7321 2.0000 0.0000
C 5 2.6458 1.7320 1.0000 3.0000 0.0000
C 6 1.0000 1.7321 2.6458 1.7320 3.4641 0.0000
C 7 3.4642 2.6458 1.7321 3.6056 1.0001 4.3590
C 8 4.3590 3.4641 2.6458 4.5826 1.7321 5.1962
C 9 3.6056 3.0000 2.0000 3.4642 1.7321 4.5826
C 10 1.7320 2.6458 3.4641 2.0000 4.3589 1.0000
H 11 1.5968 0.6200 1.0813 2.3452 1.4156 2.1829
H 12 1.0813 0.6200 1.5967 2.0296 2.1828 1.4157
H 13 0.8501 0.9341 1.0828 0.9341 2.0790 1.8500
H 14 1.4156 1.0812 0.6199 1.4333 1.5967 2.4060
H 15 2.1829 1.5967 0.6199 2.1944 1.0812 3.1512
H 16 1.1766 2.1115 2.5559 0.6200 3.5505 1.5200
H 17 1.6200 2.2901 2.3716 0.6200 3.3533 2.2901
H 18 1.1766 1.5201 1.4956 0.6200 2.4825 2.1114
H 19 2.8292 1.8396 1.4158 3.3533 0.6200 3.5191
H 20 1.4158 1.8397 2.8292 2.2901 3.5191 0.6200
H 21 3.0149 2.4825 1.4956 2.8442 1.5201 4.0019
H 22 3.8243 3.3533 2.3716 3.5192 2.2901 4.8213
H 23 4.2048 3.5505 2.5559 4.0842 2.1115 5.1725
H 24 4.6403 3.8121 2.9083 4.7391 2.1115 5.5323
H 25 4.9340 4.0130 3.2380 5.1928 2.2901 5.7415
H 26 4.1518 3.1995 2.5121 4.5068 1.5201 4.9156
H 27 2.2900 3.1408 4.0130 2.6199 4.8707 1.4157
H 28 1.8396 2.8292 3.5191 1.7732 4.4726 1.4158
C 7 C 8 C 9 C 10 H 11 H 12
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C 7 0.0000
C 8 1.0000 0.0000
C 9 1.0000 1.7320 0.0000
C 10 5.1962 6.0828 5.2915 0.0000
H 11 2.4060 3.1022 2.9562 3.1512 0.0000
H 12 3.1512 3.8917 3.5889 2.4060 0.7970 0.0000
H 13 2.7609 3.7111 2.7879 2.5045 1.4964 1.4255
H 14 2.1829 3.1512 2.1944 3.1022 1.4515 1.6888
H 15 1.4156 2.4060 1.4333 3.8917 1.6888 2.2063
H 16 4.2048 5.1725 4.0842 1.4955 2.7299 2.2547
H 17 3.8243 4.8213 3.5192 2.3715 2.8867 2.6368
H 18 3.0149 4.0019 2.8442 2.5558 2.0775 1.9809
H 19 1.4158 1.8397 2.2901 4.4726 1.3414 2.1354
H 20 4.4727 5.2331 4.8213 1.4158 2.1355 1.3415
H 21 1.1766 2.1114 0.6200 4.6842 2.5290 3.0901
H 22 1.6200 2.2901 0.6200 5.4429 3.4018 3.9640
H 23 1.1766 1.5200 0.6200 5.9015 3.4425 4.1207
H 24 1.1766 0.6200 1.5200 6.3723 3.5240 4.2935
H 25 1.6199 0.6200 2.2900 6.6486 3.6063 4.4026
H 26 1.1766 0.6200 2.1114 5.8449 2.7563 3.5531
H 27 5.7415 6.6018 5.8809 0.6200 3.5955 2.8161
H 28 5.2331 6.1648 5.2101 0.6200 3.3946 2.7170
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 0.5995 0.0000
H 15 1.3953 0.7970 0.0000
H 16 1.4731 2.0229 2.8003 0.0000
H 17 1.4036 1.7578 2.4188 0.8768 0.0000
H 18 0.5866 0.8860 1.5993 1.2400 0.8768 0.0000
H 19 2.4194 2.0354 1.6620 3.8536 3.7759 2.8995
H 20 2.2258 2.7170 3.3946 2.1342 2.8736 2.5889
H 21 2.1850 1.5993 0.8860 3.4642 2.9110 2.2242
H 22 2.9783 2.4188 1.7578 4.1310 3.4642 2.9110
H 23 3.3970 2.8003 2.0229 4.7042 4.1310 3.4642
H 24 3.9232 3.3355 2.5475 5.3476 4.9028 4.1340
H 25 4.3116 3.7599 3.0231 5.7779 5.4400 4.6167
H 26 3.5947 3.0828 2.4199 5.0676 4.8188 3.9636
H 27 3.0937 3.6870 4.4690 2.1059 2.9787 3.1720
H 28 2.4759 3.0690 3.8653 1.1751 2.0000 2.3825
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 3.4641 0.0000
H 21 2.1342 4.2732 0.0000
H 22 2.8736 5.1243 0.8768 0.0000
H 23 2.5890 5.3851 1.2400 0.8768 0.0000
H 24 2.3470 5.6264 2.0379 1.9721 1.1121 0.0000
H 25 2.2901 5.7415 2.7144 2.8059 1.9721 0.8768
H 26 1.4245 4.8869 2.3520 2.7145 2.0379 1.2399
H 27 4.9339 1.6199 5.2782 6.0492 6.4868 6.9178
H 28 4.6666 1.9436 4.5920 5.2915 5.8286 6.3988
H 25 H 26 H 27 H 28
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H 25 0.0000
H 26 0.8768 0.0000
H 27 7.1535 6.3310 0.0000
H 28 6.7523 5.9861 1.0739 0.0000
ATOMIC CHARGES
C 1 -0.0257088222
C 2 -0.0435775697
C 3 -0.0340045739
C 4 -0.0589540471
C 5 -0.0852681876
C 6 -0.0882626101
C 7 -0.0796168477
C 8 -0.0440495374
C 9 -0.0440495374
C 10 -0.1023759741
H 11 0.0273742047
H 12 0.0273742047
H 13 0.0340256679
H 14 0.0307576229
H 15 0.0307576229
H 16 0.0235357034
H 17 0.0235357034
H 18 0.0235357034
H 19 0.0571453898
H 20 0.0568985142
H 21 0.0274269287
H 22 0.0274269287
H 23 0.0274269287
H 24 0.0274269287
H 25 0.0274269287
H 26 0.0274269287
H 27 0.0531828989
H 28 0.0531828989
BOND ANGLES
4 1 2 C3 C3 C3 119.998
1 2 3 C3 C3 C3 120.001
1 2 11 C3 C3 HC 159.993
1 2 12 C3 C3 HC 80.003
6 1 2 C2 C3 C3 120.001
1 2 3 C3 C3 C3 120.001
1 2 11 C3 C3 HC 159.993
1 2 12 C3 C3 HC 80.003
13 1 2 HC C3 C3 59.995
1 2 3 C3 C3 C3 120.001
1 2 11 C3 C3 HC 159.993
1 2 12 C3 C3 HC 80.003
2 1 4 C3 C3 C3 119.998
1 4 16 C3 C3 HC 90.000
1 4 17 C3 C3 HC 179.974
1 4 18 C3 C3 HC 90.000
6 1 4 C2 C3 C3 120.001
1 4 16 C3 C3 HC 90.000
1 4 17 C3 C3 HC 179.974
1 4 18 C3 C3 HC 90.000
13 1 4 HC C3 C3 60.003
1 4 16 C3 C3 HC 90.000
1 4 17 C3 C3 HC 179.974
1 4 18 C3 C3 HC 90.000
2 1 6 C3 C3 C2 120.001
1 6 10 C3 C2 C2 119.999
1 6 20 C3 C2 HC 120.001
4 1 6 C3 C3 C2 120.001
1 6 10 C3 C2 C2 119.999
1 6 20 C3 C2 HC 120.001
13 1 6 HC C3 C2 179.974
1 6 10 C3 C2 C2 119.999
1 6 20 C3 C2 HC 120.001
2 1 13 C3 C3 HC 59.995
4 1 13 C3 C3 HC 60.003
6 1 13 C2 C3 HC 179.974
11 2 3 HC C3 C3 80.006
2 3 5 C3 C3 C2 119.999
2 3 14 C3 C3 HC 80.000
2 3 15 C3 C3 HC 160.002
12 2 3 HC C3 C3 159.996
2 3 5 C3 C3 C2 119.999
2 3 14 C3 C3 HC 80.000
2 3 15 C3 C3 HC 160.002
3 2 11 C3 C3 HC 80.006
12 2 11 HC C3 HC 79.990
3 2 12 C3 C3 HC 159.996
11 2 12 HC C3 HC 79.990
14 3 5 HC C3 C2 160.002
3 5 7 C3 C2 C2 120.001
3 5 19 C3 C2 HC 120.001
15 3 5 HC C3 C2 80.000
3 5 7 C3 C2 C2 120.001
3 5 19 C3 C2 HC 120.001
5 3 14 C2 C3 HC 160.002
15 3 14 HC C3 HC 80.002
5 3 15 C2 C3 HC 80.000
14 3 15 HC C3 HC 80.002
17 4 16 HC C3 HC 90.000
18 4 16 HC C3 HC 179.974
16 4 17 HC C3 HC 90.000
18 4 17 HC C3 HC 90.000
16 4 18 HC C3 HC 179.974
17 4 18 HC C3 HC 90.000
19 5 7 HC C2 C2 119.998
5 7 8 C2 C2 C3 120.001
5 7 9 C2 C2 C3 119.998
7 5 19 C2 C2 HC 119.998
20 6 10 HC C2 C2 120.001
6 10 27 C2 C2 HC 119.998
6 10 28 C2 C2 HC 120.001
10 6 20 C2 C2 HC 120.001
9 7 8 C3 C2 C3 120.001
7 8 24 C2 C3 HC 90.001
7 8 25 C2 C3 HC 179.974
7 8 26 C2 C3 HC 89.999
8 7 9 C3 C2 C3 120.001
7 9 21 C2 C3 HC 90.000
7 9 22 C2 C3 HC 179.974
7 9 23 C2 C3 HC 90.000
25 8 24 HC C3 HC 90.000
26 8 24 HC C3 HC 179.974
24 8 25 HC C3 HC 90.000
26 8 25 HC C3 HC 90.000
24 8 26 HC C3 HC 179.974
25 8 26 HC C3 HC 90.000
22 9 21 HC C3 HC 90.000
23 9 21 HC C3 HC 179.974
21 9 22 HC C3 HC 90.000
23 9 22 HC C3 HC 90.000
21 9 23 HC C3 HC 179.974
22 9 23 HC C3 HC 90.000
28 10 27 HC C2 HC 120.002
27 10 28 HC C2 HC 120.002
TORSION ANGLES
4 1 2 3 0.026
4 1 2 11 179.974
4 1 2 12 179.974
6 1 2 3 179.974
6 1 2 11 0.026
6 1 2 12 0.026
13 1 2 3 0.026
13 1 2 11 179.974
13 1 2 12 179.974
2 1 4 16 179.974
2 1 4 17 180.000
2 1 4 18 0.026
6 1 4 16 0.026
6 1 4 17 180.000
6 1 4 18 179.974
13 1 4 16 179.974
13 1 4 17 180.000
13 1 4 18 0.026
2 1 6 10 179.974
2 1 6 20 0.026
4 1 6 10 0.026
4 1 6 20 179.974
13 1 6 10 179.974
13 1 6 20 0.026
1 2 3 5 179.974
1 2 3 14 0.026
1 2 3 15 0.026
11 2 3 5 0.026
11 2 3 14 179.974
11 2 3 15 179.974
12 2 3 5 0.026
12 2 3 14 179.974
12 2 3 15 179.974
2 3 5 7 179.974
2 3 5 19 0.026
14 3 5 7 0.026
14 3 5 19 179.974
15 3 5 7 0.026
15 3 5 19 179.974
3 5 7 8 179.974
3 5 7 9 0.026
19 5 7 8 0.026
19 5 7 9 179.974
1 6 10 27 179.974
1 6 10 28 0.026
20 6 10 27 0.026
20 6 10 28 179.974
5 7 8 24 179.974
5 7 8 25 0.026
5 7 8 26 0.026
9 7 8 24 0.026
9 7 8 25 179.974
9 7 8 26 179.974
5 7 9 21 0.026
5 7 9 22 180.000
5 7 9 23 179.974
8 7 9 21 179.974
8 7 9 22 180.000
8 7 9 23 0.026
CHIRAL ATOMS
C 1 is chiral: counterclockwise
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