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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
71076
Molecular Scaffold
dndH@@RYgBIjYjjiDfH@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C[C@@](C1)([C@H]23)[C@@]3(C)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-7-3-4-5(9)6(7)8(4,7)2/h4,6H,3H2,1-2H3/t4-,6+,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WQPQHEDQDWDIHL-IHBLQFBFSA-N