ol

• ChemBase ID: 150241
• Molecular Formular: C10H20NO2
• Molecular Mass: 186.2713
• Monoisotopic Mass: 186.14940389
• SMILES: CC1(CC(CC(N1[O])(C)C)OC)C
• Canonical SMILES: COC1CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C10H20NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8H,6-7H2,1-5H3
• InChIKey: SFXHWRCRQNGVLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95407-69-5
• EC Number: 000-000-0
• MDL Number: MFCD00270334
• Beilstein Number: 4740399
• PubChem SID: 162244402; 24873570
• PubChem CID: 10313435

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8657486
• LogD (pH = 7.4): 0.8657486
• Log P: 0.8657486
• Molar Refractivity: 51.9258 cm^3
• Polarizability: 20.832308 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-41°C; 40.5-44 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99% (HPLC); 97%; 98+%
• Grade: for ESR-spectroscopy
• Compostion: carbon content, 63.8-65.12% elemental analysis
• Empirical Formula (Hill Notation): C10H20NO2

DETAILS

Sigma Aldrich - 514586

Packaging
5 g in glass bottle

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).
• The oxidation of alcohols to aldehydes has been effected catalytically, in the presence of a stoichiometric cooxidant such as ferricyanide: J. Mol. Catal., 31, 217 (1985), or with hypochlorite in a two-phase system: J. Org. Chem., 52, 2559 (1987). For a review of the use of stable nitroxyl radicals for the oxidation of primary and secondary alcohols, see: Synthesis, 1153 (1996).
• Compare also TEMPO, A12733 and 4-Acetamido-TEMPO, B23456.