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January 28, 2026
C6H12O
Datos Químicos de C6H12O
ID
1317
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C6H12O
Elemental Composition %
C: 31.5789473684211%
H: 63.1578947368421%
O: 5.26315789473684%
N: 0%
Weight
100.16
Programa de Cálculo
G16
SMILES
C[C@@H]1C(C)(C)OC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O/c1-5-4-7-6(5,2)3/h5H,4H2,1-3H3/t5-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
ICRKLQDGASQJFT-RXMQYKEDSA-N