tert-butyl(2-methyl-1-phenylpropyl)(1-phenylethoxy)amine

• ChemBase ID: 135961
• Molecular Formular: C22H31NO
• Molecular Mass: 325.48764
• Monoisotopic Mass: 325.24056462
• SMILES: CC(C)C(c1ccccc1)N(C(C)(C)C)OC(C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)ON(C(C)(C)C)C(c1ccccc1)C(C)C
• InChI: InChI=1S/C22H31NO/c1-17(2)21(20-15-11-8-12-16-20)23(22(4,5)6)24-18(3)19-13-9-7-10-14-19/h7-18,21H,1-6H3
• InChIKey: FPFRTDOMIFBPBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl(2-methyl-1-phenylpropyl)(1-phenylethoxy)amine
• IUPAC Traditional name: tert-butyl(2-methyl-1-phenylpropyl)(1-phenylethoxy)amine
• Synonyms: 2,2,5-Trimethyl-3-(1-phenylethoxy)-4-phenyl-3-azahexane; Alkoxyamine NMP initiator; N-tert-Butyl-N-(2-methyl-1-phenylpropyl)-O-(1-phenylethyl)hydroxylamine; 2,2,5-三甲基-3-(1-苯基乙氧基)-4-苯基-3-氮杂己烷; 烷氧胺 NMP 引发剂; N-叔丁基-N-(2-甲基-1-苯丙基)-O-(1-苯乙基)羟胺

Database IDs

• CAS Number: 227000-59-1
• MDL Number: MFCD12546017
• PubChem SID: 162230232
• PubChem CID: 6712809

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0191326
• LogD (pH = 7.4): 6.0266886
• Log P: 6.026786
• Molar Refractivity: 101.8043 cm^3
• Polarizability: 40.642895 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 7

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 0.968 g/mL at 25 °C
• Refractive Index: n20/D 1.536

Safety Information

• European Hazard Symbols: Nature polluting (N); Oxidising (O)
• UN Number: 3139
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 3
• Risk Statements: 8-50/53
• Safety Statements: 17-60-61
• GHS Pictograms: GHS03; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H272-H400
• GHS Precautionary statements: P220-P273
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3139 5.1/PG 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C22H31NO

DETAILS

Sigma Aldrich - 700703

Application
Universal alkoxyamine initiator for nitroxide-mediated living radical polymerization (NMP initiator). Particularly useful for synthesis of styrene and acrylate polymers and co-polymers.1
General description
For a synthetic protocol using NMP initiators, contributed by Prof. Karen Wooley, please visit our technology spotlight.
Packaging
1 g in glass bottle
250 mg in glass bottle
Protocols & Applications
Block Copolymer Synthesis Using a Commercially Available NMP Inititator