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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
87595
Molecular Scaffold
daTH@@RfvaJYnjfjlaEF`@
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]1O[C@]11C=C[C@@H]2[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-5-8(9-5)3-2-6-4-7(6)8/h2-3,5-7H,4H2,1H3/t5-,6-,7+,8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LFABBMHYNNZYKZ-HSNKUXOKSA-N