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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
8090
Molecular Scaffold
dnD@@DjWrjZjj`@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
O[C@]1(C2)CCC[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c8-7-3-1-2-6(4-7)5-7/h6,8H,1-5H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
GXJLAGNGIIZKCO-UHFFFAOYSA-N