(di-tert-butylamino)oxidanyl

• ChemBase ID: 146459
• Molecular Formular: C8H18NO
• Molecular Mass: 144.23462
• Monoisotopic Mass: 144.1388392
• SMILES: CC(C)(C)N(C(C)(C)C)[O]
• Canonical SMILES: [O]N(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C8H18NO/c1-7(2,3)9(10)8(4,5)6/h1-6H3
• InChIKey: CKJMHSMEPSUICM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (di-tert-butylamino)oxidanyl
• IUPAC Traditional name: (di-tert-butylamino)oxidanyl
• Synonyms: Di-tert-butyl nitroxide; 二叔丁基硝基氧

Database IDs

• CAS Number: 2406-25-9
• EC Number: 219-298-0
• MDL Number: MFCD00008800
• PubChem SID: 24857936; 162240655
• PubChem CID: 520092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6181784
• LogD (pH = 7.4): 1.6181784
• Log P: 1.6181784
• Molar Refractivity: 42.9475 cm^3
• Polarizability: 17.18563 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 74-75 °C/34 mmHg(lit.)
• Flash Point: 114.8 °F; 46 °C
• Refractive Index: n20/D 1.435(lit.)

Safety Information

• RTECS: RA1780000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-22-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: [(CH3)3C]2NO

DETAILS

Sigma Aldrich - 300721

Application
Spin label. Has been used in localization of lipid microdomains and thermal phenomena in murine stratum corneum.
Reagent for the room-temperature oxidation of primary and secondary benzylamines to imines1 and for the ESR study of Lewis acid centers in Zeolite X.2
Packaging
1 g in ampule
250 mg in ampule