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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
38102
Molecular Scaffold
ditH@@ReVXQaxZijjJDdIC@@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C1[C@H]2C=C[C@@H]3O[C@@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-7-8(9-7)6-3-5(1)4-6/h1-2,5-8H,3-4H2/t5?,6?,7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NBIVNYBXPMMMDL-CRYROECRSA-N