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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
109062
Molecular Scaffold
dndH@@RfUBJjZjfhhRHiR@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
CCC1=C[C@H]2O[C@H]3[C@@H]1[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-4-3-5-7-6(4)8(7)9-5/h3,5-8H,2H2,1H3/t5-,6+,7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
SBNLEFZEKWQNIO-ULAWRXDQSA-N