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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
74019
Molecular Scaffold
daTH@@RfvSJYnjjjbaXbSHG|IfU`
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@]([C@H]1[C@@H]2C1)[C@]1[C@H]2OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12O/c1-4-5-2-6(5)8-7(4)3-9-8/h4-8H,2-3H2,1H3/t4-,5-,6-,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XLPPHVZUBSQKOZ-WXUMCUSRSA-N