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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
8003
Molecular Scaffold
gKQ@@eKcUH@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@H]1O[C@@H](C)C(C)=C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-5-4-6(2)8-7(5)3/h4,6-7H,1-3H3/t6-,7+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RTPZOHJDYXVIFB-RQJHMYQMSA-N