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January 28, 2026
C8H14
Datos Químicos de C8H14
ID
17887
Molecular Scaffold
dnD@@DjWrjZjjdBT`@
Molecular Formula
C8H14
Elemental Composition %
C: 36.3636363636364%
H: 63.6363636363636%
O: 0%
N: 0%
Weight
110.199
Programa de Cálculo
G16
SMILES
C[C@H]1[C@@H]2CCC[C@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H14/c1-6-7-3-2-4-8(6)5-7/h6-8H,2-5H2,1H3/t7-,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HQVGCCYIVULREG-HTQZYQBOSA-N