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January 28, 2026
C6H10O2
Datos Químicos de C6H10O2
ID
6525
Molecular Scaffold
eO@Hyj@
Molecular Formula
C6H10O2
Elemental Composition %
C: 33.3333333333333%
H: 55.5555555555556%
O: 11.1111111111111%
N: 0%
Weight
114.143
Programa de Cálculo
G16
SMILES
C[C@](C1)([C@]1(C)O)C=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O2/c1-5(4-7)3-6(5,2)8/h4,8H,3H2,1-2H3/t5-,6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PUVBUTHJKFJOHZ-PHDIDXHHSA-N