Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H8O2
Datos Químicos de C6H8O2
ID
12995
Molecular Scaffold
dnDH@@RYdjIfjj`h@
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@](C1)([C@@H]1CC1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H8O2/c7-5-2-1-4-3-6(4,5)8/h4,8H,1-3H2/t4-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
BDIYCJWHTGSLFR-INEUFUBQSA-N