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January 28, 2026
C8H12
Datos Químicos de C8H12
ID
16150
Molecular Scaffold
gGp@Di[Dujjb`@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
CC[C@]1(C2)[C@@H]2C=CC1
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-2-8-5-3-4-7(8)6-8/h3-4,7H,2,5-6H2,1H3/t7-,8+/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
OOERSQZYOMTTNO-SFYZADRCSA-N