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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
11070
Molecular Scaffold
gJp@DjYdZj`@
Molecular Formula
C7H12O
Elemental Composition %
C: 35%
H: 60%
O: 5%
N: 0%
Weight
112.171
Programa de Cálculo
G16
SMILES
C[C@]1(CC2)[C@]2(C)[C@@H]1O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c1-6-3-4-7(6,2)5(6)8/h5,8H,3-4H2,1-2H3/t5-,6-,7+
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AXFAXLWCNRTZMY-POBXSPIYSA-N