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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
47071
Molecular Scaffold
diTH@@RYeZ[aZZjhj@@
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=C1C2=CCC[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c9-8-5-4-6-2-1-3-7(6)8/h3,6H,1-2,4-5H2/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HTOOZLBHQLGRQI-LURJTMIESA-N