Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C6H12O2
Datos Químicos de C6H12O2
ID
7004
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C6H12O2
Elemental Composition %
C: 30%
H: 60%
O: 10%
N: 0%
Weight
116.159
Programa de Cálculo
G16
SMILES
CC(C)([C@@H](C1)O)[C@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O2/c1-6(2)4(7)3-5(6)8/h4-5,7-8H,3H2,1-2H3/t4-,5-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CREZVKNYLKCGGU-WHFBIAKZSA-N