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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
13435
Molecular Scaffold
eO@Hyj@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@H]1[C@@H](CC=O)[C@H]1C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-5-6(2)7(5)3-4-8/h4-7H,3H2,1-2H3/t5-,6+,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QABGASUVHZPAHF-ZMONIFLSSA-N