ol

• ChemBase ID: 145913
• Molecular Formular: C9H18NO2
• Molecular Mass: 172.24472
• Monoisotopic Mass: 172.13375382
• SMILES: C1C(CC(N(C1(C)C)[O])(C)C)O
• Canonical SMILES: OC1CC(C)(C)N(C(C1)(C)C)[O]
• InChI: InChI=1S/C9H18NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11H,5-6H2,1-4H3
• InChIKey: UZFMOKQJFYMBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: TEMPOL-d17; 4-Hydroxy-2,2,6,6-tetramethylpiperidine-d17-1-oxyl; 4-Hydroxy-TEMPO-d17; 4-羟基-2,2,6,6-四甲基哌啶-d17-1-氧基; 4-羟基-TEMPO-d17

Database IDs

• CAS Number: 100326-46-3
• MDL Number: MFCD00190466
• PubChem SID: 24872294; 162240113
• PubChem CID: 16213359

CALCULATED PROPERTIES

• Acid pKa: 15.137116
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2226221
• LogD (pH = 7.4): 0.22262208
• Log P: 0.2226221
• Molar Refractivity: 47.1746 cm^3
• Polarizability: 18.922005 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-71 °C(lit.)
• Mass Shift: M+17

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Grade: for ESR-spectroscopy
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 188.84 by atom % calculation
• Empirical Formula (Hill Notation): C9D17HNO2

DETAILS

Sigma Aldrich - 487686

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.