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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
70127
Molecular Scaffold
dadH@@RYeJfyjjeDQP@
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@](C1)([C@@H]1C=CC1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-8-5-6(8)3-2-4-7(8)9/h2-3,6H,4-5H2,1H3/t6-,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
YMXZJLQVTKRVCR-XPUUQOCRSA-N