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January 28, 2026
C7H14O2
Datos Químicos de C7H14O2
ID
115586
Molecular Scaffold
gBQ@@eJuT@@
Molecular Formula
C7H14O2
Elemental Composition %
C: 30.4347826086957%
H: 60.8695652173913%
O: 8.69565217391304%
N: 0%
Weight
130.186
Programa de Cálculo
G16
SMILES
CC[C@@]1(C)OC[C@H]1OC
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C7H14O2/c1-4-7(2)6(8-3)5-9-7/h6H,4-5H2,1-3H3/t6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XRCXXNBEFXLMJN-NKWVEPMBSA-N