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January 28, 2026
C6H12O
Datos Químicos de C6H12O
ID
1316
Molecular Scaffold
gBP@DiVj`@
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](CC1)[C@@]1(C)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C6H12O/c1-5-3-4-6(5,2)7/h5,7H,3-4H2,1-2H3/t5-,6-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DTNXZWISPIOFDZ-WDSKDSINSA-N