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January 28, 2026
C8H9CHHH
Datos Químicos de C8H9CHHH
ID
72121
Molecular Scaffold
daT@@DiYJf[fjjhdVPdrADE`
Molecular Formula
C8H9CHHH
Elemental Composition %
C: 42.8571428571429%
H: 57.1428571428571%
O: 0%
N: 0%
Weight
120.194
Programa de Cálculo
G16
SMILES
C1[C@]2[C@H]3C=C[C@@H]2[C@@H]1C3.[H].[H].[H].[C]
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H10.CH4.3H2/c1-2-7-6-3-5(1)8(7)4-6;;;;/h1-2,5-8H,3-4H2;1H4;3*1H/t5-,6+,7-,8-;;;;/m0..../s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
QSEAMBNUFCGNIJ-PIWPSOSQSA-N