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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
41257
Molecular Scaffold
diLH@@RfyTpjX^FjjjhhaJhJ@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C1[C@@H]2[C@H]3OCC33[C@@H]2[C@@H]1C3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-4-2-8-3-9-7(8)5(1)6(4)8/h4-7H,1-3H2/t4-,5+,6-,7+,8?/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AKBUCUFDWDTVCG-QCSUWOBZSA-N