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January 28, 2026
C6H10O
Datos Químicos de C6H10O
ID
2221
Molecular Scaffold
gJp@DjYdZjiH@
Molecular Formula
C6H10O
Elemental Composition %
C: 35.2941176470588%
H: 58.8235294117647%
O: 5.88235294117647%
N: 0%
Weight
98.1444
Programa de Cálculo
G16
SMILES
C[C@@H]([C@H]1CC2)[C@@]12O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O/c1-4-5-2-3-6(4,5)7/h4-5,7H,2-3H2,1H3/t4-,5+,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JXAXUPPGOOMCOO-NGJCXOISSA-N