Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8O
Datos Químicos de C6H8O
ID
3392
Molecular Scaffold
gGq@@dsXfmURRJ@
Molecular Formula
C6H8O
Elemental Composition %
C: 40%
H: 53.3333333333333%
O: 6.66666666666667%
N: 0%
Weight
96.1285
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1C2)[C@@H]1C2=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O/c1-3-4-2-5(7)6(3)4/h3-4,6H,2H2,1H3/t3-,4-,6+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QFVDYPPCABXYLF-KODRXGBYSA-N