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January 28, 2026
C6H12O3
Datos Químicos de C6H12O3
ID
119014
Molecular Scaffold
gKQ@@eKcUP@
Molecular Formula
C6H12O3
Elemental Composition %
C: 28.5714285714286%
H: 57.1428571428571%
O: 14.2857142857143%
N: 0%
Weight
132.158
Programa de Cálculo
G16
SMILES
OCC[C@@]1(COCC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O3/c7-3-1-6(8)2-4-9-5-6/h7-8H,1-5H2/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PNUBIWFPRPIGOH-ZCFIWIBFSA-N