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January 28, 2026
C6H12O2
Datos Químicos de C6H12O2
ID
7585
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
C[C@H](C1(CCC1)O)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O2/c1-5(7)6(8)3-2-4-6/h5,7-8H,2-4H2,1H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NRJPEBPOYIKAIT-RXMQYKEDSA-N