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January 28, 2026
C9H16
Datos Químicos de C9H16
ID
59593
Molecular Scaffold
gKP@DiVj@@
Molecular Formula
C9H16
Elemental Composition %
C: 36%
H: 64%
O: 0%
N: 0%
Weight
124.226
Programa de Cálculo
G16
SMILES
CC(C)[C@@H]1[C@H](C)C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H16/c1-7(2)9-6-4-5-8(9)3/h4-5,7-9H,6H2,1-3H3/t8-,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
XWAJIUVNNIGYRM-BDAKNGLRSA-N