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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
49561
Molecular Scaffold
dnd@@DjfRlJfjjjRIT@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
O=C[C@@H]1C2(CC2)[C@H]2[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c9-4-7-5-3-6(5)8(7)1-2-8/h4-7H,1-3H2/t5-,6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UBXAYWZYMALCIP-QYNIQEEDSA-N