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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
69320
Molecular Scaffold
gGp@DjVXvjjd`@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
C[C@]1(C2)[C@@H]2C(C)(C)CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-8(2)4-5-9(3)6-7(8)9/h7H,4-6H2,1-3H3/t7-,9-/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
KEVYUDFOZQUFRL-CBAPKCEASA-N