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4-Pentylphenol |
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ID: B184383 CAS:14938-35-3 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:c1(ccc(cc1)CCCCC)O FORMULA: C11H16O
MASS: 164.2441
EXACT MASS: 164.1201151
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.4879 0.0000
C 3 0.7458 1.2875 0.0000
C 4 0.7432 1.2935 1.2915 0.0000
C 5 1.2843 0.7426 0.7391 1.4875 0.0000
C 6 1.2875 0.7458 1.4879 0.7468 1.2864 0.0000
O 7 0.7396 2.2275 1.2894 1.2792 1.9619 1.9612
C 8 2.2270 0.7391 1.9637 1.9673 1.2875 1.2843
C 9 2.6808 1.2875 2.5750 2.2347 1.9678 1.4879
C 10 3.9338 2.5750 3.8625 3.4102 3.2416 2.6808
C 11 3.4036 1.9637 3.2375 2.9738 2.5750 2.2270
C 12 4.6355 3.2334 4.5149 4.1351 3.8583 3.3997
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 2.9666 0.0000
C 9 3.4024 0.7426 0.0000
C 10 4.6375 1.9678 1.2875 0.0000
C 11 4.1313 1.2875 0.7391 0.7426 0.0000
C 12 5.3485 2.5708 1.9596 0.7354 1.2833 0.0000
ATOMIC CHARGES
C 1 0.1957252634
C 2 -0.0219844869
C 3 0.0417056318
C 4 0.0417056318
C 5 -0.0009849619
C 6 -0.0009849619
O 7 -0.2865704864
C 8 0.0263557458
C 9 0.0046771074
C 10 0.0000106785
C 11 0.0003447048
C 12 0.0000001335
BOND ANGLES
5 2 6 Car Car Car 119.589
2 6 4 Car Car Car 120.143
6 2 5 Car Car Car 119.589
2 5 3 Car Car Car 120.665
TORSION ANGLES
8 2 6 4 179.974
5 2 6 4 0.026
5 3 1 4 0.026
5 3 1 7 179.974
6 4 1 3 0.026
6 4 1 7 179.974
2 5 3 1 0.026
2 6 4 1 0.026
9 8 2 6 0.026
9 8 2 5 179.974
11 9 8 2 179.974
12 10 11 9 179.974
10 11 9 8 179.974
6 2 5 3 0.026
8 2 5 3 179.974
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