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January 28, 2026
C6H10O
Datos Químicos de C6H10O
ID
2183
Molecular Scaffold
gKQ@@dsbuP@
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](C1)[C@H](C)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O/c1-4-3-6(7)5(4)2/h4-5H,3H2,1-2H3/t4-,5+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GLVGZXHESDAIMP-UHNVWZDZSA-N