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3,7-Dimethyl-6-octen-3-ol |
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ID: API-45474 CAS:2270-57-7 Supplier:APIchem SMILES:OC(CC/C=C(/C)C)(CC)C 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 1.0001 0.0000
C 3 2.0000 1.0000 0.0000
C 4 1.4142 1.0000 1.4142 0.0000
C 5 2.6458 1.7320 1.0000 2.3941 0.0000
C 6 1.4143 1.0000 1.4142 2.0000 1.5059 0.0000
C 7 2.3941 1.7320 1.5059 1.0000 2.4494 2.6457
C 8 3.6055 2.6457 1.7320 3.1195 1.0000 2.5035
C 9 4.3590 3.4641 2.6458 4.0576 1.7321 3.0880
C 10 5.2915 4.3589 3.4641 4.8439 2.6458 4.0664
C 11 4.3590 3.6055 3.0000 4.3813 2.0000 2.9671
H 12 2.5913 1.5967 0.6199 1.7679 1.0812 1.9933
H 13 1.9884 1.0812 0.6199 0.9736 1.5967 1.8412
H 14 1.7679 1.5967 1.9934 0.6200 2.9878 2.5913
H 15 0.9736 1.0813 1.8413 0.6200 2.7471 1.9884
H 16 2.1997 1.4156 1.0813 2.2716 0.6200 0.9207
H 17 2.9967 2.1828 1.5967 2.9526 0.6200 1.6767
H 18 1.0698 1.1766 1.9038 2.0938 2.1242 0.6201
H 19 1.9039 1.6200 1.9038 2.6200 1.6788 0.6201
H 20 1.9038 1.1766 1.0698 2.0939 0.8902 0.6199
H 21 2.3796 1.5200 0.9790 1.1766 1.8575 2.2883
H 22 3.0084 2.2901 1.8543 1.6200 2.6778 3.1408
H 23 2.5632 2.1114 2.0847 1.1766 3.0526 3.0874
H 24 0.6200 1.4158 2.3716 1.3894 3.1408 2.0195
H 25 3.8242 2.8291 1.8396 3.1084 1.4158 2.8889
H 26 5.5256 4.6402 3.8121 5.2188 2.9083 4.2223
H 27 5.8809 4.9339 4.0130 5.3673 3.2380 4.6776
H 28 5.1222 4.1517 3.1995 4.5233 2.5121 4.0015
H 29 3.7437 3.0148 2.4825 3.8295 1.4956 2.3479
H 30 4.4727 3.8242 3.3533 4.6791 2.3716 3.0585
H 31 4.9754 4.2047 3.5505 4.9493 2.5559 3.5866
C 7 C 8 C 9 C 10 C 11 H 12
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C 7 0.0000
C 8 2.8753 0.0000
C 9 3.8730 1.0001 0.0000
C 10 4.5020 1.7321 1.0000 0.0000
C 11 4.4118 1.7321 1.0000 1.7320 0.0000
H 12 1.4738 1.4155 2.4060 3.1022 2.9561 0.0000
H 13 0.8898 2.1828 3.1512 3.8917 3.5888 0.7970
H 14 1.0813 3.6539 4.6157 5.3599 4.9833 2.2581
H 15 1.5967 3.5731 4.4636 5.3052 4.6754 2.2963
H 16 2.5786 1.5967 2.1829 3.1512 2.1943 1.4515
H 17 3.0676 1.0813 1.4157 2.4060 1.4332 1.6888
H 18 2.9082 3.1229 3.6933 4.6777 3.5055 2.5140
H 19 3.2380 2.6112 3.0021 4.0016 2.6845 2.4209
H 20 2.5121 1.8848 2.4901 3.4584 2.4675 1.5478
H 21 0.6200 2.2579 3.2543 3.9036 3.7993 0.8540
H 22 0.6201 2.8921 3.8854 4.3921 4.5425 1.6080
H 23 0.6201 3.4937 4.4921 5.1055 5.0262 2.0938
H 24 2.3796 4.0601 4.8708 5.7745 4.9340 2.9108
H 25 2.6691 0.6200 1.4158 1.8397 2.2901 1.3414
H 26 4.9659 2.1115 1.1766 0.6201 1.5200 3.5240
H 27 4.9536 2.2901 1.6199 0.6200 2.2900 3.6063
H 28 4.0798 1.5201 1.1766 0.6200 2.1114 2.7563
H 29 3.9437 1.5201 1.1766 2.1114 0.6200 2.5289
H 30 4.8204 2.2901 1.6200 2.2901 0.6200 3.4017
H 31 4.9136 2.1115 1.1766 1.5200 0.6200 3.4424
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 1.4713 0.0000
H 15 1.5291 0.7970 0.0000
H 16 1.6888 2.8905 2.4935 0.0000
H 17 2.2063 3.5595 3.2454 0.7970 0.0000
H 18 2.2093 2.6146 1.8923 1.5394 2.2780 0.0000
H 19 2.4024 3.2096 2.5855 1.0655 1.6140 0.8769
H 20 1.6335 2.7134 2.2573 0.3075 1.0966 1.2400
H 21 0.4525 1.5201 1.7880 2.0575 2.4775 2.6606
H 22 1.3036 1.6310 2.2128 2.9287 3.2930 3.4624
H 23 1.4655 0.8924 1.6343 3.1359 3.6675 3.2566
H 24 2.2036 1.5162 0.7845 2.7513 3.5450 1.6847
H 25 2.1354 3.5759 3.6321 2.0354 1.6621 3.4950
H 26 4.2935 5.7640 5.6377 3.3355 2.5475 4.8138
H 27 4.4026 5.8597 5.8520 3.7599 3.0232 5.2909
H 28 3.5531 5.0003 5.0274 3.0828 2.4200 4.6214
H 29 3.0901 4.4400 4.0913 1.5992 0.8859 2.8865
H 30 3.9640 5.2940 4.9054 2.4188 1.7577 3.5291
H 31 4.1207 5.5428 5.2676 2.8003 2.0229 4.1249
H 19 H 20 H 21 H 22 H 23 H 24
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H 19 0.0000
H 20 0.8768 0.0000
H 21 2.8382 2.0403 0.0000
H 22 3.7059 2.9171 0.8769 0.0000
H 23 3.6990 3.0376 1.2400 0.8769 0.0000
H 24 2.5236 2.4672 2.5223 2.9968 2.3941 0.0000
H 25 3.0923 2.2905 2.0831 2.5603 3.2678 4.2100
H 26 4.0664 3.6404 4.3549 4.9059 5.5789 6.0450
H 27 4.6213 4.0664 4.3731 4.7849 5.5427 6.3492
H 28 4.0321 3.3819 3.5044 3.9093 4.6666 5.5602
H 29 2.0736 1.8609 3.3450 4.1362 4.5481 4.3237
H 30 2.6630 2.6501 4.2216 5.0073 5.4239 5.0728
H 31 3.2988 3.0794 4.2952 4.9930 5.5325 5.5466
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 2.3471 0.0000
H 27 2.2901 0.8769 0.0000
H 28 1.4245 1.2400 0.8768 0.0000
H 29 2.1342 2.0379 2.7144 2.3520 0.0000
H 30 2.8736 1.9720 2.8059 2.7145 0.8768 0.0000
H 31 2.5890 1.1120 1.9721 2.0379 1.2400 0.8768
H 31
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H 31 0.0000
ATOMIC CHARGES
O 1 -0.3888456937
C 2 0.0633645339
C 3 -0.0208329650
C 4 -0.0270967855
C 5 -0.0319381450
C 6 -0.0360791398
C 7 -0.0626854127
C 8 -0.0851953089
C 9 -0.0796159132
C 10 -0.0440495336
C 11 -0.0440495336
H 12 0.0295694831
H 13 0.0295694831
H 14 0.0290069722
H 15 0.0290069722
H 16 0.0308290274
H 17 0.0308290274
H 18 0.0257207855
H 19 0.0257207855
H 20 0.0257207855
H 21 0.0230653482
H 22 0.0230653482
H 23 0.0230653482
H 24 0.2101466441
H 25 0.0571463144
H 26 0.0274269287
H 27 0.0274269287
H 28 0.0274269287
H 29 0.0274269287
H 30 0.0274269287
H 31 0.0274269287
BOND ANGLES
24 1 2 HO O3 C3 120.000
1 2 3 O3 C3 C3 179.974
1 2 4 O3 C3 C3 89.997
1 2 6 O3 C3 C3 90.003
2 1 24 C3 O3 HO 120.000
4 2 3 C3 C3 C3 90.000
2 3 5 C3 C3 C3 119.999
2 3 12 C3 C3 HC 160.002
2 3 13 C3 C3 HC 80.000
6 2 3 C3 C3 C3 90.000
2 3 5 C3 C3 C3 119.999
2 3 12 C3 C3 HC 160.002
2 3 13 C3 C3 HC 80.000
3 2 4 C3 C3 C3 90.000
2 4 7 C3 C3 C3 119.999
2 4 14 C3 C3 HC 159.996
2 4 15 C3 C3 HC 80.006
6 2 4 C3 C3 C3 179.974
2 4 7 C3 C3 C3 119.999
2 4 14 C3 C3 HC 159.996
2 4 15 C3 C3 HC 80.006
3 2 6 C3 C3 C3 90.000
2 6 18 C3 C3 HC 89.996
2 6 19 C3 C3 HC 179.974
2 6 20 C3 C3 HC 90.007
4 2 6 C3 C3 C3 179.974
2 6 18 C3 C3 HC 89.996
2 6 19 C3 C3 HC 179.974
2 6 20 C3 C3 HC 90.007
12 3 5 HC C3 C3 80.000
3 5 8 C3 C3 C2 119.999
3 5 16 C3 C3 HC 80.006
3 5 17 C3 C3 HC 159.996
13 3 5 HC C3 C3 160.002
3 5 8 C3 C3 C2 119.999
3 5 16 C3 C3 HC 80.006
3 5 17 C3 C3 HC 159.996
5 3 12 C3 C3 HC 80.000
13 3 12 HC C3 HC 80.002
5 3 13 C3 C3 HC 160.002
12 3 13 HC C3 HC 80.002
14 4 7 HC C3 C3 80.006
4 7 21 C3 C3 HC 89.999
4 7 22 C3 C3 HC 179.974
4 7 23 C3 C3 HC 89.996
15 4 7 HC C3 C3 159.996
4 7 21 C3 C3 HC 89.999
4 7 22 C3 C3 HC 179.974
4 7 23 C3 C3 HC 89.996
7 4 14 C3 C3 HC 80.006
15 4 14 HC C3 HC 79.990
7 4 15 C3 C3 HC 159.996
14 4 15 HC C3 HC 79.990
16 5 8 HC C3 C2 159.996
5 8 9 C3 C2 C2 120.001
5 8 25 C3 C2 HC 120.001
17 5 8 HC C3 C2 80.006
5 8 9 C3 C2 C2 120.001
5 8 25 C3 C2 HC 120.001
8 5 16 C2 C3 HC 159.996
17 5 16 HC C3 HC 79.990
8 5 17 C2 C3 HC 80.006
16 5 17 HC C3 HC 79.990
19 6 18 HC C3 HC 90.000
20 6 18 HC C3 HC 179.974
18 6 19 HC C3 HC 90.000
20 6 19 HC C3 HC 89.997
18 6 20 HC C3 HC 179.974
19 6 20 HC C3 HC 89.997
22 7 21 HC C3 HC 90.005
23 7 21 HC C3 HC 179.974
21 7 22 HC C3 HC 90.005
23 7 22 HC C3 HC 90.000
21 7 23 HC C3 HC 179.974
22 7 23 HC C3 HC 90.000
25 8 9 HC C2 C2 119.998
8 9 10 C2 C2 C3 120.001
8 9 11 C2 C2 C3 119.998
9 8 25 C2 C2 HC 119.998
11 9 10 C3 C2 C3 120.001
9 10 26 C2 C3 HC 89.996
9 10 27 C2 C3 HC 179.974
9 10 28 C2 C3 HC 89.999
10 9 11 C3 C2 C3 120.001
9 11 29 C2 C3 HC 90.000
9 11 30 C2 C3 HC 179.974
9 11 31 C2 C3 HC 90.000
27 10 26 HC C3 HC 90.005
28 10 26 HC C3 HC 179.974
26 10 27 HC C3 HC 90.005
28 10 27 HC C3 HC 90.000
26 10 28 HC C3 HC 179.974
27 10 28 HC C3 HC 90.000
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
24 1 2 3 0.026
24 1 2 4 0.026
24 1 2 6 179.974
1 2 3 5 179.974
1 2 3 12 0.026
1 2 3 13 0.026
4 2 3 5 179.974
4 2 3 12 0.026
4 2 3 13 0.026
6 2 3 5 0.026
6 2 3 12 179.974
6 2 3 13 179.974
1 2 4 7 179.974
1 2 4 14 0.026
1 2 4 15 0.026
3 2 4 7 0.026
3 2 4 14 179.974
3 2 4 15 179.974
6 2 4 7 180.000
6 2 4 14 180.000
6 2 4 15 180.000
1 2 6 18 0.026
1 2 6 19 0.026
1 2 6 20 179.974
3 2 6 18 179.974
3 2 6 19 179.974
3 2 6 20 0.026
4 2 6 18 180.000
4 2 6 19 180.000
4 2 6 20 180.000
2 3 5 8 179.974
2 3 5 16 0.026
2 3 5 17 0.026
12 3 5 8 0.026
12 3 5 16 179.974
12 3 5 17 179.974
13 3 5 8 0.026
13 3 5 16 179.974
13 3 5 17 179.974
2 4 7 21 0.026
2 4 7 22 179.974
2 4 7 23 179.974
14 4 7 21 179.974
14 4 7 22 0.026
14 4 7 23 0.026
15 4 7 21 179.974
15 4 7 22 0.026
15 4 7 23 0.026
3 5 8 9 179.974
3 5 8 25 0.026
16 5 8 9 0.026
16 5 8 25 179.974
17 5 8 9 0.026
17 5 8 25 179.974
5 8 9 10 179.974
5 8 9 11 0.026
25 8 9 10 0.026
25 8 9 11 179.974
8 9 10 26 179.974
8 9 10 27 0.026
8 9 10 28 0.026
11 9 10 26 0.026
11 9 10 27 179.974
11 9 10 28 179.974
8 9 11 29 0.026
8 9 11 30 180.000
8 9 11 31 179.974
10 9 11 29 179.974
10 9 11 30 180.000
10 9 11 31 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
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