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2-Allyloxybenzaldehyde
2-(allyloxy)benzaldehyde |
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ID: BBC/365 CAS:28752-82-1 Supplier:Aronis SMILES:c1(c(OCC=C)cccc1)C=O FORMULA: C10H10O2
MASS: 162.1852
EXACT MASS: 162.0680796
INTERATOMIC DISTANCES
C 1 C 2 C 3 O 4 C 5 C 6
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C 1 0.0000
C 2 1.3364 0.0000
C 3 1.3298 2.3041 0.0000
O 4 2.3043 3.5230 1.3324 0.0000
C 5 3.9875 3.5130 3.5092 4.5973 0.0000
C 6 4.7942 4.6027 3.9833 4.7871 1.3277 0.0000
O 7 2.3133 1.3334 2.6616 3.9940 2.2962 3.5124
C 8 2.6625 2.3056 2.2962 3.5113 1.3250 2.2972
C 9 1.3292 2.3076 2.3086 2.6684 5.3167 6.0938
C 10 2.3000 1.3221 3.5113 4.6042 4.5970 5.7868
C 11 2.3077 2.6625 3.5274 4.0049 6.0921 7.0377
C 12 2.6565 2.2993 3.9863 4.7969 5.7879 6.9020
O 7 C 8 C 9 C 10 C 11 C 12
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O 7 0.0000
C 8 1.3344 0.0000
C 9 3.5263 3.9917 0.0000
C 10 2.3008 3.5156 2.6565 0.0000
C 11 3.9959 4.7992 1.3365 2.2994 0.0000
C 12 3.5182 4.6048 2.3000 1.3292 1.3221 0.0000
ATOMIC CHARGES
C 1 0.0761366502
C 2 0.1421548331
C 3 0.2371775746
O 4 -0.2830361845
C 5 0.0206621875
C 6 -0.0011050554
O 7 -0.4705462492
C 8 0.2317882951
C 9 0.0063283347
C 10 0.0370202621
C 11 0.0003042503
C 12 0.0031151015
BOND ANGLES
10 12 11 Car Car Car 120.283
12 11 9 Car Car Car 119.793
11 12 10 Car Car Car 120.283
12 10 2 Car Car Car 120.279
TORSION ANGLES
7 2 1 3 0.026
7 2 1 9 179.974
10 2 1 3 179.974
10 2 1 9 0.026
4 3 1 2 179.974
4 3 1 9 0.026
6 5 8 7 179.974
8 7 2 1 0.026
8 7 2 10 179.974
5 8 7 2 179.974
11 9 1 2 0.026
11 9 1 3 179.974
12 10 2 1 0.026
12 10 2 7 179.974
12 11 9 1 0.026
10 12 11 9 0.026
11 12 10 2 0.026
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