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January 28, 2026
C8H10
Datos Químicos de C8H10
ID
16506
Molecular Scaffold
dnd@@DiYpbZfZjjIEdIM@@
Molecular Formula
C8H10
Elemental Composition %
C: 44.4444444444444%
H: 55.5555555555556%
O: 0%
N: 0%
Weight
106.167
Programa de Cálculo
G16
SMILES
C[C@]12C=C[C@@H]3[C@H]1[C@H]2C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10/c1-8-3-2-5-4-6(8)7(5)8/h2-3,5-7H,4H2,1H3/t5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZSPVIVLAEBEZNK-OOJXKGFFSA-N