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January 28, 2026
C6H10O
Datos Químicos de C6H10O
ID
3216
Molecular Scaffold
gJp@DjYdZjdED@
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]1[C@H]2C1)[C@@H]2O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O/c1-3-4-2-5(4)6(3)7/h3-7H,2H2,1H3/t3-,4+,5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AJLUBIAMHNXIAG-FSIIMWSLSA-N