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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
71478
Molecular Scaffold
dfD@@DjYBrbjjjdaU@@
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[C@@H]12)(C3)[C@@H]2[C@@]13C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-7-2-5-6(7)8(5,3-7)4-9/h4-6H,2-3H2,1H3/t5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SJDCVNJJSSDWOT-HSNKUXOKSA-N