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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
11855
Molecular Scaffold
gGq@@eMKFuUP@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
CC[C@@H]1OC2(CC2)C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-2-6-5-7(8-6)3-4-7/h6H,2-5H2,1H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XXVCPTPXBAQHDX-ZCFIWIBFSA-N