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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
69239
Molecular Scaffold
dadH@@RYeJfyjjeDaH@
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@]1([C@H]2C1)C=CCC2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-8-4-2-3-7(9)6(8)5-8/h2,4,6H,3,5H2,1H3/t6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ATXDPRHQIHGXBA-XPUUQOCRSA-N