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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
82985
Molecular Scaffold
daT@@DjYRXnijjjh`THht@
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@@H]1[C@@H]2[C@@H]3C[C@H]1[C@H]2CC3
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-5-8-4-6-2-3-7(8)9(5)6/h5-9H,2-4H2,1H3/t5-,6+,7-,8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
CUFOAXZAOHUGMG-ANZWQOBJSA-N