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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
79165
Molecular Scaffold
daTH@@RYeIjynZjjbREFWH@
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]([C@@H]1[C@@H]2[C@H]3C[C@H]12)C3=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-3-6-4-2-5(7(4)6)8(3)9/h3-7H,2H2,1H3/t3-,4+,5+,6+,7-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JSOBVRVLVAJSAB-CJZRUXIPSA-N