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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
71931
Molecular Scaffold
daTH@@RfUPjynjijlQEN`@
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@@]12O[C@@H](C3)[C@H]2[C@@H]3C=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-8-3-2-5-4-6(9-8)7(5)8/h2-3,5-7H,4H2,1H3/t5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OPGOGTPFBAISRI-OOJXKGFFSA-N