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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
58995
Molecular Scaffold
gGp@Di[DujjRQP@
Molecular Formula
C9H14
Elemental Composition %
C: 39.1304347826087%
H: 60.8695652173913%
O: 0%
N: 0%
Weight
122.21
Programa de Cálculo
G16
SMILES
CC(C)C1=C[C@@H](C2)[C@@H]2C1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-6(2)7-3-8-5-9(8)4-7/h3,6,8-9H,4-5H2,1-2H3/t8-,9-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
WUMNGYPFYHQPRF-RKDXNWHRSA-N