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January 28, 2026
C8H14
Datos Químicos de C8H14
ID
17056
Molecular Scaffold
gJp@DjTZj`@
Molecular Formula
C8H14
Elemental Composition %
C: 36.3636363636364%
H: 63.6363636363636%
O: 0%
N: 0%
Weight
110.199
Programa de Cálculo
G16
SMILES
CC[C@H]1[C@@H]2[C@H](C)[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14/c1-3-6-7-4-8(6)5(7)2/h5-8H,3-4H2,1-2H3/t5-,6+,7+,8-
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
NXSAVLMTPSSSQK-SOSBWXJGSA-N