Procorp is now available worldwide. Create Your Account today.
January 28, 2026
C8H8O
Datos Químicos de C8H8O
ID
71022
Molecular Scaffold
datH@@RfmPdjn[jjZjJDRj`@
Molecular Formula
C8H8O
Elemental Composition %
C: 47.0588235294118%
H: 47.0588235294118%
O: 5.88235294117647%
N: 0%
Weight
120.151
Programa de Cálculo
G16
SMILES
C[C@]1([C@H]23)O[C@]22C=C[C@@H]3[C@H]12
Nivel de Teoría
B3LYP/6-31G(2df, p)
InChI
InChI=1S/C8H8O/c1-7-5-4-2-3-8(5,9-7)6(4)7/h2-6H,1H3/t4-,5-,6-,7+,8-/m1/s1
Calculation Keys
# B3LYP/6-31G(2df,p) scf=(maxcycle=9999) nosymm output=wfx
InChIKey
DLKSEOHPUHNAIG-UIAUGNHASA-N