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January 28, 2026
C6H10O2
Datos Químicos de C6H10O2
ID
15888
Molecular Scaffold
gKP`@dfVj@@
Molecular Formula
C6H10O2
Elemental Composition %
C: 33.3333333333333%
H: 55.5555555555556%
O: 11.1111111111111%
N: 0%
Weight
114.143
Programa de Cálculo
G16
SMILES
CC[C@@H]([C@@H](C)O1)C1=O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H10O2/c1-3-5-4(2)8-6(5)7/h4-5H,3H2,1-2H3/t4-,5+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PAIRTJOPUAQMRQ-CRCLSJGQSA-N