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2-Methylbutyl 2-methylbutyrate |
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ID: API-45767 CAS:2445-78-5 Supplier:APIchem SMILES:O(CC(CC)C)C(=O)C(CC)C ChemMol.com FORMULA: C10H20O2
MASS: 172.2646
EXACT MASS: 172.1463299
INTERATOMIC DISTANCES
O 1 O 2 C 3 C 4 C 5 C 6
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O 1 0.0000
O 2 1.7320 0.0000
C 3 1.7321 3.0000 0.0000
C 4 2.6458 3.6055 1.0000 0.0000
C 5 1.0000 2.0000 1.0001 1.7321 0.0000
C 6 1.7321 1.7321 3.4642 4.3590 2.6458 0.0000
C 7 2.0000 3.6056 1.0000 1.7320 1.7321 3.6056
C 8 2.6458 2.0000 4.3590 5.1962 3.4641 1.0000
C 9 1.0000 1.0000 2.6458 3.4641 1.7320 1.0001
C 10 3.4641 4.5826 1.7320 1.0000 2.6458 5.1962
C 11 2.0000 2.6458 3.6056 4.5826 3.0000 1.0000
C 12 3.4641 3.0000 5.1962 6.0828 4.3589 1.7320
H 13 1.2347 2.7430 0.6201 1.6200 0.8743 2.9436
H 14 3.1512 3.8981 1.5967 0.6199 2.1829 4.8282
H 15 2.4059 3.1101 1.0812 0.6200 1.4155 4.0507
H 16 1.5967 2.1943 1.0812 1.4156 0.6199 3.1512
H 17 1.0812 1.4332 1.5968 2.1829 0.6199 2.4060
H 18 1.2347 1.8397 2.9436 3.8787 2.2146 0.6201
H 19 1.4956 3.1879 1.1766 2.1114 1.5201 3.0149
H 20 2.3716 4.0601 1.6200 2.2901 2.2901 3.8243
H 21 2.5559 4.0751 1.1766 1.5200 2.1115 4.2048
H 22 2.4059 1.4332 4.0507 4.8210 3.1021 1.0812
H 23 3.1512 2.1944 4.8282 5.6148 3.8917 1.5967
H 24 3.1995 4.5067 1.5200 1.1766 2.5121 4.9156
H 25 4.0130 5.1927 2.2900 1.6199 3.2380 5.7415
H 26 3.8121 4.7390 2.1114 1.1766 2.9083 5.5323
H 27 2.5559 2.9083 4.2048 5.1725 3.5505 1.1766
H 28 2.3716 3.2380 3.8243 4.8213 3.3533 1.6200
H 29 1.4956 2.5121 3.0149 4.0019 2.4825 1.1766
H 30 3.8121 3.0634 5.5323 6.3723 4.6402 2.1114
H 31 4.0130 3.6200 5.7415 6.6486 4.9339 2.2900
H 32 3.1995 3.0634 4.9156 5.8449 4.1517 1.5200
C 7 C 8 C 9 C 10 C 11 C 12
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C 7 0.0000
C 8 4.5826 0.0000
C 9 3.0000 1.7321 0.0000
C 10 2.0000 6.0828 4.3589 0.0000
C 11 3.4642 1.7320 1.7321 5.2915 0.0000
C 12 5.2915 1.0000 2.6458 6.9282 2.0000 0.0000
H 13 0.8743 3.8787 2.2146 2.2901 3.0074 4.6695
H 14 2.3450 5.6148 3.8917 1.0812 5.1245 6.5338
H 15 2.0295 4.8210 3.1021 1.5968 4.3997 5.7469
H 16 2.0295 3.8917 2.1828 2.4060 3.5888 4.8281
H 17 2.3451 3.1022 1.4155 3.1512 2.9561 4.0507
H 18 3.0074 1.6200 0.8743 4.6695 0.8743 2.2901
H 19 0.6200 4.0019 2.4825 2.5558 2.8442 4.6842
H 20 0.6200 4.8213 3.3533 2.3715 3.5192 5.4429
H 21 0.6200 5.1725 3.5505 1.4955 4.0842 5.9015
H 22 4.3997 0.6200 1.4155 5.7469 2.0295 1.5968
H 23 5.1245 0.6199 2.1829 6.5338 2.3450 1.0812
H 24 1.4955 5.8449 4.1517 0.6200 4.9081 6.6399
H 25 2.3715 6.6486 4.9339 0.6200 5.7745 7.4715
H 26 2.5557 6.3723 4.6402 0.6200 5.7167 7.2581
H 27 4.0842 1.5200 2.1115 5.9015 0.6200 1.4955
H 28 3.5192 2.2901 2.2901 5.4429 0.6200 2.3715
H 29 2.8442 2.1114 1.5201 4.6842 0.6200 2.5558
H 30 5.7167 1.1766 2.9083 7.2581 2.5557 0.6200
H 31 5.7745 1.6199 3.2380 7.4715 2.3715 0.6200
H 32 4.9081 1.1766 2.5121 6.6399 1.4955 0.6200
H 13 H 14 H 15 H 16 H 17 H 18
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H 13 0.0000
H 14 2.2128 0.0000
H 15 1.6309 0.7971 0.0000
H 16 1.2868 1.7321 0.9350 0.0000
H 17 1.4766 2.5291 1.7320 0.7970 0.0000
H 18 2.3902 4.3842 3.6296 2.7750 2.1012 0.0000
H 19 0.6950 2.7298 2.2545 1.9808 2.0774 2.4082
H 20 1.4158 2.8866 2.6367 2.6367 2.8866 3.2070
H 21 1.3471 2.0774 1.9808 2.2546 2.7298 3.6137
H 22 3.6296 5.1961 4.3990 3.4640 2.6670 1.6309
H 23 4.3842 5.9932 5.1961 4.2611 3.4641 2.2128
H 24 1.9721 1.5200 1.7880 2.4199 3.0828 4.3551
H 25 2.8059 1.6309 2.2128 3.0231 3.7599 5.1961
H 26 2.7145 0.8924 1.6344 2.5475 3.3355 5.0409
H 27 3.6137 5.7017 4.9616 4.1207 3.4424 1.3471
H 28 3.2070 5.3939 4.7107 3.9640 3.4017 1.4158
H 29 2.4082 4.5587 3.8558 3.0901 2.5289 0.6950
H 30 5.0409 6.7849 5.9896 5.0576 4.2642 2.7145
H 31 5.1961 7.1146 6.3322 5.4200 4.6496 2.8059
H 32 4.3551 6.3338 5.5630 4.6701 3.9245 1.9721
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 1.2400 0.8768 0.0000
H 22 3.8558 4.7107 4.9616 0.0000
H 23 4.5587 5.3939 5.7017 0.7971 0.0000
H 24 2.0939 1.7875 0.9261 5.5630 6.3338 0.0000
H 25 2.9702 2.6199 1.7874 6.3322 7.1146 0.8768
H 26 3.0738 2.9702 2.0938 5.9896 6.7849 1.2399
H 27 3.4642 4.1310 4.7042 1.9808 2.0774 5.5256
H 28 2.9110 3.4642 4.1310 2.6367 2.8866 5.0048
H 29 2.2242 2.9110 3.4642 2.2545 2.7298 4.2913
H 30 5.1222 5.9136 6.3160 1.6344 0.8924 7.0109
H 31 5.1594 5.8809 6.3905 2.2128 1.6309 7.1587
H 32 4.2913 5.0048 5.5256 1.7880 1.5200 6.3082
H 25 H 26 H 27 H 28 H 29 H 30
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H 25 0.0000
H 26 0.8768 0.0000
H 27 6.3905 6.3160 0.0000
H 28 5.8809 5.9136 0.8768 0.0000
H 29 5.1594 5.1222 1.2400 0.8768 0.0000
H 30 7.8211 7.5482 2.0938 2.9702 3.0738 0.0000
H 31 8.0020 7.8211 1.7874 2.6199 2.9702 0.8768
H 32 7.1587 7.0109 0.9261 1.7875 2.0939 1.2399
H 31 H 32
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H 31 0.0000
H 32 0.8768 0.0000
ATOMIC CHARGES
O 1 -0.4641761248
O 2 -0.2505492417
C 3 -0.0097601157
C 4 -0.0502288406
C 5 0.0950046080
C 6 0.0533932750
C 7 -0.0593334653
C 8 -0.0432165300
C 9 0.3099301194
C 10 -0.0649282467
C 11 -0.0522987643
C 12 -0.0645332149
H 13 0.0330751548
H 14 0.0266262257
H 15 0.0266262257
H 16 0.0699971739
H 17 0.0699971739
H 18 0.0410480818
H 19 0.0233463115
H 20 0.0233463115
H 21 0.0233463115
H 22 0.0270352719
H 23 0.0270352719
H 24 0.0229871611
H 25 0.0229871611
H 26 0.0229871611
H 27 0.0237541681
H 28 0.0237541681
H 29 0.0237541681
H 30 0.0229976800
H 31 0.0229976800
H 32 0.0229976800
BOND ANGLES
9 1 5 C2 O3 C3 119.999
1 5 16 O3 C3 HC 160.002
1 5 17 O3 C3 HC 80.000
5 1 9 C3 O3 C2 119.999
5 3 4 C3 C3 C3 120.001
3 4 10 C3 C3 C3 119.999
3 4 14 C3 C3 HC 160.002
3 4 15 C3 C3 HC 79.993
7 3 4 C3 C3 C3 120.001
3 4 10 C3 C3 C3 119.999
3 4 14 C3 C3 HC 160.002
3 4 15 C3 C3 HC 79.993
13 3 4 HC C3 C3 179.974
3 4 10 C3 C3 C3 119.999
3 4 14 C3 C3 HC 160.002
3 4 15 C3 C3 HC 79.993
4 3 5 C3 C3 C3 120.001
3 5 16 C3 C3 HC 79.997
3 5 17 C3 C3 HC 159.999
7 3 5 C3 C3 C3 119.998
3 5 16 C3 C3 HC 79.997
3 5 17 C3 C3 HC 159.999
13 3 5 HC C3 C3 59.995
3 5 16 C3 C3 HC 79.997
3 5 17 C3 C3 HC 159.999
4 3 7 C3 C3 C3 120.001
3 7 19 C3 C3 HC 90.000
3 7 20 C3 C3 HC 179.974
3 7 21 C3 C3 HC 90.000
5 3 7 C3 C3 C3 119.998
3 7 19 C3 C3 HC 90.000
3 7 20 C3 C3 HC 179.974
3 7 21 C3 C3 HC 90.000
13 3 7 HC C3 C3 60.003
3 7 19 C3 C3 HC 90.000
3 7 20 C3 C3 HC 179.974
3 7 21 C3 C3 HC 90.000
4 3 13 C3 C3 HC 179.974
5 3 13 C3 C3 HC 59.995
7 3 13 C3 C3 HC 60.003
14 4 10 HC C3 C3 80.000
4 10 24 C3 C3 HC 89.999
4 10 25 C3 C3 HC 179.974
4 10 26 C3 C3 HC 90.001
15 4 10 HC C3 C3 160.009
4 10 24 C3 C3 HC 89.999
4 10 25 C3 C3 HC 179.974
4 10 26 C3 C3 HC 90.001
10 4 14 C3 C3 HC 80.000
15 4 14 HC C3 HC 80.009
10 4 15 C3 C3 HC 160.009
14 4 15 HC C3 HC 80.009
17 5 16 HC C3 HC 80.002
16 5 17 HC C3 HC 80.002
9 6 8 C2 C3 C3 120.001
6 8 12 C3 C3 C3 119.999
6 8 22 C3 C3 HC 79.993
6 8 23 C3 C3 HC 160.002
11 6 8 C3 C3 C3 120.001
6 8 12 C3 C3 C3 119.999
6 8 22 C3 C3 HC 79.993
6 8 23 C3 C3 HC 160.002
18 6 8 HC C3 C3 179.974
6 8 12 C3 C3 C3 119.999
6 8 22 C3 C3 HC 79.993
6 8 23 C3 C3 HC 160.002
8 6 9 C3 C3 C2 120.001
11 6 9 C3 C3 C2 119.998
18 6 9 HC C3 C2 59.995
8 6 11 C3 C3 C3 120.001
6 11 27 C3 C3 HC 90.000
6 11 28 C3 C3 HC 179.974
6 11 29 C3 C3 HC 90.000
9 6 11 C2 C3 C3 119.998
6 11 27 C3 C3 HC 90.000
6 11 28 C3 C3 HC 179.974
6 11 29 C3 C3 HC 90.000
18 6 11 HC C3 C3 60.003
6 11 27 C3 C3 HC 90.000
6 11 28 C3 C3 HC 179.974
6 11 29 C3 C3 HC 90.000
8 6 18 C3 C3 HC 179.974
9 6 18 C2 C3 HC 59.995
11 6 18 C3 C3 HC 60.003
20 7 19 HC C3 HC 90.000
21 7 19 HC C3 HC 179.974
19 7 20 HC C3 HC 90.000
21 7 20 HC C3 HC 90.000
19 7 21 HC C3 HC 179.974
20 7 21 HC C3 HC 90.000
22 8 12 HC C3 C3 160.009
8 12 30 C3 C3 HC 90.001
8 12 31 C3 C3 HC 179.974
8 12 32 C3 C3 HC 89.999
23 8 12 HC C3 C3 80.000
8 12 30 C3 C3 HC 90.001
8 12 31 C3 C3 HC 179.974
8 12 32 C3 C3 HC 89.999
12 8 22 C3 C3 HC 160.009
23 8 22 HC C3 HC 80.009
12 8 23 C3 C3 HC 80.000
22 8 23 HC C3 HC 80.009
25 10 24 HC C3 HC 90.000
26 10 24 HC C3 HC 179.974
24 10 25 HC C3 HC 90.000
26 10 25 HC C3 HC 90.000
24 10 26 HC C3 HC 179.974
25 10 26 HC C3 HC 90.000
28 11 27 HC C3 HC 90.000
29 11 27 HC C3 HC 179.974
27 11 28 HC C3 HC 90.000
29 11 28 HC C3 HC 90.000
27 11 29 HC C3 HC 179.974
28 11 29 HC C3 HC 90.000
31 12 30 HC C3 HC 90.000
32 12 30 HC C3 HC 179.974
30 12 31 HC C3 HC 90.000
32 12 31 HC C3 HC 90.000
30 12 32 HC C3 HC 179.974
31 12 32 HC C3 HC 90.000
TORSION ANGLES
9 1 5 3 179.974
9 1 5 16 0.026
9 1 5 17 0.026
5 1 9 2 0.026
5 1 9 6 179.974
5 3 4 10 179.974
5 3 4 14 0.026
5 3 4 15 0.026
7 3 4 10 0.026
7 3 4 14 179.974
7 3 4 15 179.974
13 3 4 10 179.974
13 3 4 14 0.026
13 3 4 15 0.026
4 3 5 1 179.974
4 3 5 16 0.026
4 3 5 17 0.026
7 3 5 1 0.026
7 3 5 16 179.974
7 3 5 17 179.974
13 3 5 1 0.026
13 3 5 16 179.974
13 3 5 17 179.974
4 3 7 19 179.974
4 3 7 20 180.000
4 3 7 21 0.026
5 3 7 19 0.026
5 3 7 20 180.000
5 3 7 21 179.974
13 3 7 19 0.026
13 3 7 20 180.000
13 3 7 21 179.974
3 4 10 24 0.026
3 4 10 25 0.026
3 4 10 26 179.974
14 4 10 24 179.974
14 4 10 25 179.974
14 4 10 26 0.026
15 4 10 24 179.974
15 4 10 25 179.974
15 4 10 26 0.026
9 6 8 12 179.974
9 6 8 22 0.026
9 6 8 23 0.026
11 6 8 12 0.026
11 6 8 22 179.974
11 6 8 23 179.974
18 6 8 12 179.974
18 6 8 22 0.026
18 6 8 23 0.026
8 6 9 1 179.974
8 6 9 2 0.026
11 6 9 1 0.026
11 6 9 2 179.974
18 6 9 1 0.026
18 6 9 2 179.974
8 6 11 27 0.026
8 6 11 28 180.000
8 6 11 29 179.974
9 6 11 27 179.974
9 6 11 28 180.000
9 6 11 29 0.026
18 6 11 27 179.974
18 6 11 28 180.000
18 6 11 29 0.026
6 8 12 30 179.974
6 8 12 31 0.026
6 8 12 32 0.026
22 8 12 30 0.026
22 8 12 31 179.974
22 8 12 32 179.974
23 8 12 30 0.026
23 8 12 31 179.974
23 8 12 32 179.974
CHIRAL ATOMS
C 3 is chiral: counterclockwise
C 6 is chiral: counterclockwise
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