Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H12
Datos Químicos de C8H12
ID
14381
Molecular Scaffold
dfD@@DjYBrbjjjbAQBeH@
Molecular Formula
C8H12
Elemental Composition %
C: 40%
H: 60%
O: 0%
N: 0%
Weight
108.183
Programa de Cálculo
G16
SMILES
CC1(C)[C@H]2[C@H]3[C@@H]1[C@H]3C2
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H12/c1-8(2)5-3-4-6(5)7(4)8/h4-7H,3H2,1-2H3/t4-,5+,6-,7+/m0/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
AHDJYVKXUSBOMZ-BNHYGAARSA-N