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January 28, 2026
C8H16O
Datos Químicos de C8H16O
ID
101478
Molecular Scaffold
gKP@DiZj@@
Molecular Formula
C8H16O
Elemental Composition %
C: 32%
H: 64%
O: 4%
N: 0%
Weight
128.214
Programa de Cálculo
G16
SMILES
CC[C@H](C1CCCC1)O
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H16O/c1-2-8(9)7-5-3-4-6-7/h7-9H,2-6H2,1H3/t8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
JXLATLGQNUUYCG-MRVPVSSYSA-N