ol

• ChemBase ID: 147545
• Molecular Formular: C9H16NO2
• Molecular Mass: 170.22884
• Monoisotopic Mass: 170.11810376
• SMILES: CC1(CC(=O)CC(N1[O])(C)C)C
• Canonical SMILES: [O]N1C(C)(C)CC(=O)CC1(C)C
• InChI: InChI=1S/C9H16NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h5-6H2,1-4H3
• InChIKey: WSGDRFHJFJRSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Oxo-2,2,6,6-tetramethyl-1-piperidinyloxy, free radical; 4-Oxo-TEMPO; 4-Oxo-TEMPO, free radical; 4-氧-2,2,6,6-四甲基-1-哌啶氧自由基; 4-氧-TEMPO; 4-羰基-四甲基哌啶氧自由基

Database IDs

• CAS Number: 2896-70-0
• EC Number: 220-778-7
• MDL Number: MFCD00006187
• Beilstein Number: 1818579
• PubChem SID: 162241733; 24850816
• PubChem CID: 520789

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.8875258
• Log P: 0.8875258
• Molar Refractivity: 45.9257 cm^3
• Polarizability: 18.378075 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 19.387045
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8875258

PROPERTIES

Physical Property

• Melting Point: 36-40°C

Safety Information

• RTECS: TN9200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H400
• GHS Precautionary statements: P273; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C9H16NO2

DETAILS

Sigma Aldrich - 179485

Packaging
1, 5 g in glass bottle
Application
Free-radical nitroxide spin probe typically used for:
• Redox sources for anodes in lithium secondary batteries1
• Free-radical biological studies2
• Radical spin-trapping3
• Electron paramagnetic resonance studies4
• Polymer chemisty and synthesis applications5

REFERENCES

• Reviews: Synthesis and reactions of stable nitroxyl radicals: Synthesis, 190, 401 (1971); Advances in the chemistry of nitroxide spin labels: Chem. Rev., 78, 37 (1978); Recent advances in the chemistry of nitroxides and their applications in spin labelling: J. Sci. Ind. Res., 54, 623 (1995).