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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
69844
Molecular Scaffold
dnd@@DjYqbhfjjj`h@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
C[C@@]12[C@](C)(C3)C[C@H]3[C@@H]1C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-8-3-6(4-8)7-5-9(7,8)2/h6-7H,3-5H2,1-2H3/t6?,7-,8?,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
FADMHTMKSZZOCI-QKZHKQSRSA-N