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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
66621
Molecular Scaffold
dnTH@@RfULJbZfjjjbaIBeH@
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@]12[C@]3(C)[C@H]4O[C@@H]3[C@@H]1[C@H]24
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-7-3-4(7)6-8(7,2)5(3)9-6/h3-6H,1-2H3/t3-,4+,5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GXQRPFYPTVWOJL-LXTFHKNLSA-N