[tert-butyl(2-methylbutan-2-yl)amino]oxidanyl

• ChemBase ID: 151052
• Molecular Formular: C9H20NO
• Molecular Mass: 158.2612
• Monoisotopic Mass: 158.15448927
• SMILES: CCC(C)(C)N(C(C)(C)C)[O]
• Canonical SMILES: CCC(N(C(C)(C)C)[O])(C)C
• InChI: InChI=1S/C9H20NO/c1-7-9(5,6)10(11)8(2,3)4/h7H2,1-6H3
• InChIKey: RRUMSABVDBCPNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [tert-butyl(2-methylbutan-2-yl)amino]oxidanyl
• IUPAC Traditional name: [tert-butyl(2-methylbutan-2-yl)amino]oxidanyl
• Synonyms: tert-Amyl-tert-butyl nitroxide; 叔戊-叔丁基硝基氧

Database IDs

• CAS Number: 28670-60-2
• MDL Number: MFCD00191756
• PubChem SID: 24866244; 162245211
• PubChem CID: 56846548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1407008
• LogD (pH = 7.4): 2.1407008
• Log P: 2.1407008
• Molar Refractivity: 47.4715 cm^3
• Polarizability: 19.029795 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55-56 °C/5 mmHg(lit.)
• Flash Point: 134.6 °F; 57 °C
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 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: 95%
• Linear Formula: C2H5C(CH3)2N(O)C(CH3)3

DETAILS

Sigma Aldrich - 418838

Packaging
1 g in glass bottle