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January 28, 2026
C8H18
Datos Químicos de C8H18
ID
6414
Molecular Formula
C8H18
Elemental Composition %
C: 30.7692307692308%
H: 69.2307692307692%
O: 0%
N: 0%
Weight
114.231
Programa de Cálculo
G16
SMILES
CC[C@@H](C)CC(C)C
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HDGQICNBXPAKLR-MRVPVSSYSA-N