Basic information
- CAS
38568-24-0- Standard SMILES
CCCCCCCCCCCCCC1(CCCC(=O)OC)OCC(C)(C)N1[O]- InChIKey
XKWHHWBOJRTEHX-UHFFFAOYSA-N- Molecular formula
- C23H44NO4
- Average molar mass
- 398.6 g/mol
- Monoisotopic mass
- 398.32703388
Overview
5-DOXYL-stearic acid methyl ester is a member of aminoxyls. It is functionally related to a 5-DOXYL-stearic acid.
Names & identifiers
- Preferred name
- 5-Doxylstearic acid methyl ester
- IUPAC
- [2-(4-Methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-3-yl]oxidanyl
- English name
- METHYL 5-DOXYL-STEARATE
- Molecular formula
- C23H44NO4*
- Molecular weight
- 398.6
Names & synonyms
5-Doxylstearic acid methyl ester5-Doxylstearate methyl esterRefChem:10250838568-24-0METHYL 5-DOXYL-STEARATE2-(4-Methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxyDTXSID70959430CHEBI:1843095-DOXYL-stearic acid methyl ester[2-(4-methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-1,3-oxazolidin-3-yl]oxidanyl2-(3-methoxycarbonyl-propyl)-4,4-dimethyl-2-tridecyl-oxazolidin-3-yloxyl3-Oxazolidinyloxy, 2-(4-methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-
Show more names
5-MeSL5-doxylstearicacidmethylesterMETHYL 5-DOXYL-STEARATE, FREE RADICAL2-(4-methoxy-4-oxobutyl)-4,4-dimethyl-2-tridecyl-3-oxazolidinyloxy, free radical2-(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 4-(3-oxyl-4,4-dimethyl-2-tridecyl-1,3-oxazolidine-2-yl)butanoate
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 39.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 17
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 427
Physicochemical properties
- Flash point
- 61 °C · 61 °C
- storage temp.
- 2 · 2-8°C
- 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
- SMILES
- CCCCCCCCCCCCCC1(CCCC(=O)OC)OCC(C)(C)N1[O]
- UNSPSC Code
- 12352000 · 12352000
- NACRES
- 22 · NA.22
- WGK Germany
- 3 · 3
- Storage Class
- 10 · 10 - Combustible liquids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Applications
UsesMethyl 5-DOXYL-stearate, Free Radical is a spin label.
UsesReactant free radical spin label involved in:Synthesis of alkyl phospholipid analogs of perifosine and miltefosine for cytotoxicity studiesStudies of micellular properties via electron spin (paramagnetic) resonanceSpin-labeled stearates partitioning into the lipid domain of stratum corneumLocation determinations in sodium dodecyl sulfate micellesStudies of local mobility and structure of micelles via its use as a probeESR (EPR) studies of metalloporphyrin intercalation into liposome membranes
General DescriptionSpin label
Suppliers1 total
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
Additional notes
DefinitionChEBI: 5-DOXYL-stearic acid methyl ester is a member of aminoxyls. It is functionally related to a 5-DOXYL-stearic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…