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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
80080
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@@H]([C@H]1C=CC2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-5-6-3-2-4-7(9)8(5)6/h2-3,5-6,8H,4H2,1H3/t5-,6+,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ZPUSXEHNYMSTPU-CHKWXVPMSA-N