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06TNKR

3D View



Basic Info

IUPAC Name 1-hydroxy-2,2,6,6-tetramethylpiperidine
Molecular Formula C9H18NO
Number of atoms 11
Ground State Charge 0
Molecular Weight 156.14 a.u.
Source Group Zinc
SMILES  
CC1(C)CCCC(C)(C)N1[O]
SELFIES  
[C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][=Branch2][OH0]
Synonyms  
['tempo', '2,2,6,6-tetramethylpiperidin-1-ol', '7031-93-8', '1-hydroxy-2,2,6,6-tetramethylpiperidine', 'Piperidinol, 2,2,6,6-tetramethyl-', '2,2,6,6-tetramethyl-1-piperidinyloxy,free radical', '2,2,6,6-Tetramethyl-1-hydroxypiperidine', 'Piperidine, 1-hydroxy-2,2,6,6-tetramethyl-', 'SCHEMBL5346', 'CHEMBL117747', 'ZINC2687', 'DTXSID60338578', 'CHEBI:172380', '2,2,6,6-tetramethyl-piperidinol', 'ACT02101', 'MFCD00873840', 'ZINC95911108', '2,2,6,6-Tetramethyl-1-piperadoxyl', '2,2,6,6-Tetramethyl-1-piperidinol', '1-oxy-2,2,6,6-tetramethylpiperidine', '2,2,6,6-tetramethylpiperidin 1-oxyl', 'AKOS024386600', '2,2,6,6-Tetramethylpiperidine N-oxyl', 'PB43316', '1-Oxyl-2,2,6,6-tetramethylpiperidine', '2,2,6,6,-tetramethylpiperidin-1-oxyl', '2,2,6,6,-tetramethylpiperidine n-oxyl', '2,2,6,6-tetramethyl piperidin-1-oxyl', '1-oxyl-2,2,6,6-tetra-methylpiperidine', '2,2,6,6,-tetramethylpiperidine-1-oxyl', '2,2,6,6-tetramethyl piperidine-1-oxyl', 'AS-65465', 'CS-0186473', 'T3751', '2,2,6,6-tetramethylpiperidinooxy,free radical', 'S11299', '2,2,6,6-Tetramethyl-1-piperidinyloxy (TEMPO.)', 'Q209120', 'TEMPO (1 2,2,6,6-tetrametylpiperidin-1-oxyl)', 'J-660027', '2,2,6,6-tetramethylpiperidine-1-n-oxyl']


Experimental Data

No experimental data collected for this molecule yet.



Related Literature

No literature collected for this molecule yet.



Molecular Characterization

Oxidation Potential 0.86 eV 
Reduction Potential 6.35 eV 
Vertical IP 7.47 eV 
Adiabatic IP 6.98 eV 
2nd Adiabatic IP 14.86 eV 
Vertical EA 1.01 eV 
Adiabatic EA 0.26 eV 
2nd Adiabatic EA 6.81 eV 

Species Characterization

Charge -2
Spin Multiplicity 2
HOMO-LUMO Gap 4.86 eV 
HOMO 6.25 eV 
LUMO 11.11 eV 
Dipole Moment 4.14 Debye 
Solvation Energy -7.65 eV 
Solubility  

Electronic Structure - Excited State

Energy (eV) Oscillatory Strength
First Singlet Transition
(S0->S1)

Second Singlet Transition
(S0->S2)

Third Singlet Transition
(S0->S3)

Charge -1
Spin Multiplicity 1
HOMO-LUMO Gap 7.86 eV 
HOMO -0.65 eV 
LUMO 7.22 eV 
Dipole Moment 5.54 Debye 
Solvation Energy -2.28 eV 
Solubility  

Electronic Structure - Excited State

Energy (eV) Oscillatory Strength
First Singlet Transition
(S0->S1)		 4.20
0.00
Second Singlet Transition
(S0->S2)		 4.75
0.01
Third Singlet Transition
(S0->S3)		 4.99
0.00
Charge 0
Spin Multiplicity 2
HOMO-LUMO Gap 10.91 eV 
HOMO -7.48 eV 
LUMO 3.43 eV 
Dipole Moment 2.89 Debye 
Solvation Energy -0.14 eV 
Solubility  

Electronic Structure - Excited State

Energy (eV) Oscillatory Strength
First Singlet Transition
(S0->S1)

Second Singlet Transition
(S0->S2)

Third Singlet Transition
(S0->S3)

Charge 1
Spin Multiplicity 1
HOMO-LUMO Gap 8.94 eV 
HOMO -15.40 eV 
LUMO -6.46 eV 
Dipole Moment 0.72 Debye 
Solvation Energy -1.88 eV 
Solubility  

Electronic Structure - Excited State

Energy (eV) Oscillatory Strength
First Singlet Transition
(S0->S1)		 2.59
0.00
Second Singlet Transition
(S0->S2)		 4.35
0.01
Third Singlet Transition
(S0->S3)		 4.72
0.01
Charge 2
Spin Multiplicity 2
HOMO-LUMO Gap 8.94 eV 
HOMO -19.98 eV 
LUMO -11.05 eV 
Dipole Moment 4.85 Debye 
Solvation Energy -7.43 eV 
Solubility  

Electronic Structure - Excited State

Energy (eV) Oscillatory Strength
First Singlet Transition
(S0->S1)

Second Singlet Transition
(S0->S2)

Third Singlet Transition
(S0->S3)

Absorption Spectrum

Synthesis Data

No synthesis data collected for this molecule yet





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