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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
64020
Molecular Scaffold
dnD@@DiZpjYjj`@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
CC1(C)C2(CC2)C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-8(2)4-3-5-9(8)6-7-9/h3,5H,4,6-7H2,1-2H3
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DJBCLLZVLMRYIS-UHFFFAOYSA-N