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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
40981
Molecular Scaffold
diTH@@Rfg[ajjYha@@
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(CC=C1)[C@@]11OCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-5-8(4-1)6-3-7-9-8/h1,3-4,6H,2,5,7H2/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DVVPXYDWCWYECW-MRVPVSSYSA-N