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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
72027
Molecular Scaffold
dat@@DjYRhnifzjjjjBQBUSd@
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@@]12[C@H](C3)[C@H]4[C@@H]1[C@H]4[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c9-8-2-3-1-4(8)6-5(3)7(6)8/h3-7,9H,1-2H2/t3-,4-,5+,6-,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PVEJZPCEMXZMSC-RDULZCEMSA-N