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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
39200
Molecular Scaffold
ditH@@RfVTJnXZjjiJDbrE@@
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(C1)[C@@H]2O[C@@H]3[C@H]1C=C[C@@H]23
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-3-6-7-4-2-5(1)8(6)9-7/h1,3,5-8H,2,4H2/t5-,6-,7+,8+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NTNPVTCRYFMARH-RULNZFCNSA-N