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6-Propylpiperonyl butyl diethylene glycol ether |
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ID: AC-11663 CAS:51-03-6 Supplier:Hangzhou APIChem Technology Co., Limited SMILES:c12c(cc(c(c1)CCC)COCCOCCOCCCC)OCO2 FORMULA: C19H30O5
MASS: 338.4385
EXACT MASS: 338.2093241
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 0.7833 0.0000
C 3 0.7604 1.3412 0.0000
C 4 1.3412 0.7604 1.5583 0.0000
C 5 1.5536 1.3417 1.3577 0.7892 0.0000
C 6 1.3417 1.5536 0.7892 1.3577 0.7833 0.0000
O 7 1.2676 0.7840 1.9888 1.4076 2.1014 2.3256
O 8 0.7827 1.2642 1.4080 1.9858 2.3237 2.1010
C 9 1.2715 1.2689 2.0205 2.0173 2.5793 2.5805
C 10 2.3283 2.0495 2.0672 1.3583 0.7747 1.3493
O 11 2.7914 2.6792 2.3391 2.0617 1.3375 1.5500
C 12 2.0413 2.3211 1.3500 2.0617 1.3452 0.7675
O 13 4.8356 4.7077 4.3278 4.0375 3.3723 3.5487
O 14 6.7498 6.7042 6.1622 6.0624 5.3625 5.4194
C 15 3.5527 3.3765 3.1174 2.7000 2.0495 2.3283
C 16 5.4236 5.3667 4.8558 4.7284 4.0250 4.1005
C 17 6.1500 6.0499 5.6043 5.3833 4.7118 4.8396
C 18 4.1005 4.0250 3.5683 3.3930 2.6833 2.7953
C 19 7.4715 7.3894 6.9032 6.7250 6.0499 6.1500
C 20 2.3128 2.7876 1.5525 2.6885 2.0476 1.3308
C 21 8.0880 8.0500 7.4879 7.4059 6.7083 6.7539
C 22 8.7950 8.7253 8.2117 8.0625 7.3852 7.4674
C 23 3.0803 3.5379 2.3200 3.3775 2.6761 2.0328
C 24 9.4243 9.3917 8.8156 8.7461 8.0500 8.0880
O 7 O 8 C 9 C 10 O 11 C 12
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O 7 0.0000
O 8 1.2625 0.0000
C 9 0.7809 0.7842 0.0000
C 10 2.7622 3.0970 3.3127 0.0000
O 11 3.4335 3.5739 3.9068 0.7711 0.0000
C 12 3.0915 2.7541 3.3066 1.5583 1.3514 0.0000
O 13 5.4395 5.6169 5.9507 2.6792 2.0495 3.1066
O 14 7.4539 7.5196 7.9220 4.7077 4.0250 4.8436
C 15 4.1026 4.3351 4.6279 1.3417 0.7783 2.0617
C 16 6.1173 6.1972 6.5864 3.3765 2.6875 3.5605
C 17 6.7849 6.9279 7.2871 4.0250 3.3806 4.3239
C 18 4.7769 4.8788 5.2476 2.0495 1.3458 2.3355
C 19 8.1263 8.2461 8.6224 5.3667 4.7159 5.5963
C 20 3.5088 2.8988 3.5669 2.3250 2.0517 0.7667
C 21 8.7991 8.8548 9.2664 6.0499 5.3708 6.1581
C 22 9.4636 9.5667 9.9552 6.7042 6.0499 6.8910
C 23 4.2700 3.6532 4.3324 2.7903 2.3250 1.3308
C 24 10.1404 10.1888 10.6071 7.3894 6.7125 7.4797
O 13 O 14 C 15 C 16 C 17 C 18
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O 13 0.0000
O 14 2.0495 0.0000
C 15 1.3375 3.3723 0.0000
C 16 0.7783 1.3375 2.0495 0.0000
C 17 1.3458 0.7711 2.6833 0.7747 0.0000
C 18 0.7711 2.6792 0.7747 1.3417 2.0495 0.0000
C 19 2.6875 0.7783 4.0250 2.0495 1.3417 3.3765
C 20 3.5536 5.0837 2.6885 3.8808 4.6554 2.7996
C 21 3.3806 1.3458 4.7118 2.6833 2.0495 4.0250
C 22 4.0250 2.0495 5.3625 3.3723 2.6792 4.7077
C 23 3.3850 4.6591 2.7983 3.5631 4.3267 2.6927
C 24 4.7159 2.6875 6.0499 4.0250 3.3765 5.3667
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 5.8563 0.0000
C 21 0.7747 6.3487 0.0000
C 22 1.3375 7.1038 0.7711 0.0000
C 23 5.4374 0.7675 5.8639 6.6302 0.0000
C 24 2.0495 7.6373 1.3417 0.7783 7.1156 0.0000
ATOMIC CHARGES
C 1 0.1760901038
C 2 0.1761652928
C 3 0.0356891049
C 4 0.0380241480
C 5 0.0065288458
C 6 -0.0205867614
O 7 -0.4346402180
O 8 -0.4346412423
C 9 0.4294030459
C 10 0.1684857793
O 11 -0.3463427909
C 12 0.0262164785
O 13 -0.3484290926
O 14 -0.3511031129
C 15 0.1745693538
C 16 0.1742131074
C 17 0.1741017898
C 18 0.1742288236
C 19 0.1422697068
C 20 0.0046692152
C 21 0.0320731506
C 22 0.0025763957
C 23 0.0003552608
C 24 0.0000836155
BOND ANGLES
5 4 2 Car Car Car 119.953
4 2 1 Car Car Car 120.639
7 9 8 O3 C3 O3 107.541
9 8 1 C3 O3 Car 108.477
8 9 7 O3 C3 O3 107.541
9 7 2 C3 O3 Car 108.362
2 4 5 Car Car Car 119.953
4 5 6 Car Car Car 119.407
TORSION ANGLES
4 2 1 3 0.026
4 2 1 8 179.974
7 2 1 3 179.974
7 2 1 8 0.026
6 3 1 2 0.026
6 3 1 8 179.974
5 4 2 1 0.026
5 4 2 7 179.974
10 5 6 3 179.974
10 5 6 12 0.026
4 5 6 3 0.026
4 5 6 12 179.974
5 6 3 1 0.026
12 6 3 1 179.974
9 7 2 1 0.026
9 7 2 4 179.974
9 8 1 2 0.026
9 8 1 3 179.974
7 9 8 1 0.026
11 10 5 6 0.026
11 10 5 4 179.974
15 11 10 5 179.974
20 12 6 5 179.974
20 12 6 3 0.026
16 13 18 15 179.974
19 14 17 16 179.974
18 15 11 10 179.974
17 16 13 18 179.974
14 17 16 13 179.974
13 18 15 11 179.974
21 19 14 17 179.974
23 20 12 6 179.974
22 21 19 14 179.974
24 22 21 19 179.974
8 9 7 2 0.026
2 4 5 6 0.026
2 4 5 10 179.974
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