Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
14145
Molecular Scaffold
dnDH@@RfgFJjjf@@
Molecular Formula
C6H8O2
Elemental Composition %
C: 37.5%
H: 50%
O: 12.5%
N: 0%
Weight
112.128
Programa de Cálculo
G16
SMILES
O[C@@H](C1)[C@@]11OCC=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-5-4-6(5)2-1-3-8-6/h1-2,5,7H,3-4H2/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BZQOFBIWVIXZTI-PHDIDXHHSA-N