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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
83027
Molecular Scaffold
dnD@@DiUJjYjjdJT`@
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]1CC=C(C)C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-6-3-4-8-7(2)9(8)5-6/h3,7-9H,4-5H2,1-2H3/t7-,8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
VQNRDAKOSJNQGA-IWSPIJDZSA-N