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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
6969
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
CC(C)(CC=C1)[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-4,6,8H,5H2,1-2H3/t6-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
PBTXHOYVFIICNA-ZCFIWIBFSA-N