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January 28, 2026
C7H12O
Datos Químicos de C7H12O
ID
12825
Molecular Scaffold
dnD@@DjWcJZjjdAP`@
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)[C@@H]2CCCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H12O/c8-7-4-2-1-3-6(7)5-7/h6,8H,1-5H2/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DWLNEMIXWHHTHQ-NKWVEPMBSA-N