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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
41831
Molecular Scaffold
ditH@@RfUJnXZjjiJIbJU@@
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@@H]12)[C@H]3C=C[C@@H]2[C@@H]1OC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-6-7-3-5(1)4-9-8(6)7/h1-2,5-8H,3-4H2/t5-,6+,7-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KLVMRLHRVVHHHM-YWIQKCBGSA-N