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January 28, 2026
C7H8O
Datos Químicos de C7H8O
ID
19048
Molecular Scaffold
dnd@@DjYrbhfjjjHIBJU@_p`Xf@
Molecular Formula
C7H8O
Elemental Composition %
C: 43.75%
H: 50%
O: 6.25%
N: 0%
Weight
108.14
Programa de Cálculo
G16
SMILES
O[C@@H]1[C@H]([C@@H]2C3)[C@H]2[C@@]3[CH]1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H9O/c8-5-2-3-1-4-6(3)7(4)5/h2-8H,1H2/t3-,4+,5+,6+,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KBLZFEJSZJEPDT-JAIWFUSLSA-N