Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8O
Datos Químicos de C6H8O
ID
3122
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C6H8O
Elemental Composition %
C: 40%
H: 53.3333333333333%
O: 6.66666666666667%
N: 0%
Weight
96.1285
Programa de Cálculo
G16
SMILES
O=C[C@]1(C2)[C@@H]2CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O/c7-4-6-2-1-5(6)3-6/h4-5H,1-3H2/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
LSLGLSGVMDLTIM-WDSKDSINSA-N