ol

• ChemBase ID: 144877
• Molecular Formular: C23H44NO4
• Molecular Mass: 398.59976
• Monoisotopic Mass: 398.32703389
• SMILES: CCCCCCCCCCCCCC1(N(C(CO1)(C)C)[O])CCCC(=O)OC
• Canonical SMILES: CCCCCCCCCCCCCC1(CCCC(=O)OC)OCC(N1[O])(C)C
• InChI: InChI=1S/C23H44NO4/c1-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-17-21(25)27-4)24(26)22(2,3)20-28-23/h5-20H2,1-4H3
• InChIKey: XKWHHWBOJRTEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ol
• IUPAC Traditional name: tyrosine(.)
• Synonyms: 5-MeSL; 2-(4-Methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxy, free radical; 2-(4-Methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxy; Methyl 5-DOXYL-stearate, free radical; 2-(4-甲氧基-4-氧代丁基)-4,4-二甲基-2-十三烷基-3-噁唑烷基氧基，自由基; 2-(4-甲氧基-4-氧代丁基)-4,4-二甲基-2-十三烷基-3-噁唑烷基氧基; 甲基5-DOXYL-硬脂酸盐，自由基

Database IDs

• CAS Number: 38568-24-0
• MDL Number: MFCD00010543
• PubChem SID: 162239089; 24855315
• PubChem CID: 170076

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.455398
• LogD (pH = 7.4): 6.455398
• Log P: 6.455398
• Molar Refractivity: 113.3265 cm^3
• Polarizability: 45.53711 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 142 °F; 61 °C

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C23H45NO4

DETAILS

Sigma Aldrich - 253618

General description
Spin label
Packaging
10 mg in glass bottle
Application
Reactant free radical spin label involved in:
• Synthesis of alkyl phospholipid analogs of perifosine and miltefosine for cytotoxicity studies1
• Studies of micellular properties via electron spin (paramagnetic) resonance2,3
• Spin-labeled stearates partitioning into the lipid domain of stratum corneum4
• Location determinations in sodium dodecyl sulfate micelles5
• Studies of local mobility and structure of micelles via its use as a probe6
• ESR (EPR) studies of metalloporphyrin intercalation into liposome membranes7