ol

• ChemBase ID: 148903
• Molecular Formular: C16H22NO3
• Molecular Mass: 276.35078
• Monoisotopic Mass: 276.15996857
• SMILES: CC1(CC(CC(N1[O])(C)C)OC(=O)c1ccccc1)C
• Canonical SMILES: [O]N1C(C)(C)CC(CC1(C)C)OC(=O)c1ccccc1
• InChI: InChI=1S/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
• InChIKey: MJEDTBDGYVATPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 4-Hydroxy-2,2,6,6-tetramethylpiperidine 1-oxyl benzoate; 4-Hydroxy-TEMPO benzoate; 4-Hydroxy-TEMPO benzoate, free radical; 4-Hydroxy-TEMPO benzoate; 4-苯甲酰氧基-2,2,6,6-四甲基哌啶-1-氧基自由基; 4-苄酰氧基-四甲基哌啶氧自由基; 4-苄酰氧基-四甲基哌啶氧自由基

Database IDs

• CAS Number: 3225-26-1
• MDL Number: MFCD00075563
• Beilstein Number: 1431263
• PubChem SID: 24863101; 24880206; 162243074
• PubChem CID: 2847363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.717922
• LogD (pH = 7.4): 2.717922
• Log P: 2.717922
• Molar Refractivity: 76.9966 cm^3
• Polarizability: 30.470394 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101 °C(lit.); 99-106 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (CHN); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C16H22NO3

DETAILS

Sigma Aldrich - 371343

Packaging
1 g in glass bottle
Application
Recycling catalyst in hypochlorite/bromite-nitroxide oxidizing system for conversion of alcohols to aldehydes, ketones, and carboxylic acids. It circumvents the need to use a catalytic or stoichiometric heavy metal oxidant.1

Sigma Aldrich - 56487

Other Notes
Free radical used as spin label. Catalyst employed in the oxidation of alcohols to carbonyls with ammonium tribromides1,2