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January 28, 2026
C8H10O
Datos Químicos de C8H10O
ID
41522
Molecular Scaffold
diTH@@RfuTsajejha@@
Molecular Formula
C8H10O
Elemental Composition %
C: 42.1052631578947%
H: 52.6315789473684%
O: 5.26315789473684%
N: 0%
Weight
122.166
Programa de Cálculo
G16
SMILES
C1O[C@@H]2C1=CCCC=C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10O/c1-2-4-7-6-9-8(7)5-3-1/h3-5,8H,1-2,6H2/t8-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JTKJJAXNPQSAEG-QMMMGPOBSA-N