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January 28, 2026
C9H14
Datos Químicos de C9H14
ID
110698
Molecular Scaffold
gGp@Di[DujjRa`@
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@H]1[C@H]2C=C[C@@H](C)[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C9H14/c1-3-7-8-5-4-6(2)9(7)8/h4-9H,3H2,1-2H3/t6-,7-,8+,9+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
HLEKJRTWIPGIOA-HXFLIBJXSA-N