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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
44365
Molecular Scaffold
ditH@@RYVZYaxVjjjHiRZB`@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
O=C(C1)C[C@H]2[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c9-5-1-4-2-6-7(3-5)8(4)6/h4,6-8H,1-3H2/t4-,6-,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
UYVZRNQSKHLHCG-XVFCMESISA-N