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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
40552
Molecular Scaffold
ditH@@RgehQnxZfjjrETz@@
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]2C([C@@H]3OC3)=CC[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-6(8-4-9-8)7-3-5(1)7/h2,5,7-8H,1,3-4H2/t5-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QCBKZVJGTBIFMF-ARDNSNSESA-N