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January 28, 2026
C4H8O
Datos Químicos de C4H8O
ID
98
Molecular Scaffold
gBP@DiVj`@
Molecular Formula
C4H8O
Elemental Composition %
C: 30.7692307692308%
H: 61.5384615384615%
O: 7.69230769230769%
N: 0%
Weight
72.1065
Programa de Cálculo
G16
SMILES
OC1CCC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KTHXBEHDVMTNOH-UHFFFAOYSA-N