Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
15662
Molecular Scaffold
gFq@@drfmM@@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
CO[C@@H](CC=C1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c1-8-6-4-2-3-5(6)7/h2-3,6H,4H2,1H3/t6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RUTHXVZXRJMNTP-LURJTMIESA-N