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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
39593
Molecular Scaffold
diT@@Di[WBxVjjiDaH@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C1C=C[C@H]2[C@H]1CCCC2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-2-5-9-7-3-6-8(9)4-1/h3,6,8-9H,1-2,4-5,7H2/t8-,9+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
RRXKRASYPHSAPJ-DTWKUNHWSA-N