2-(tert-butylamino)ethan-1-ol

• ChemBase ID: 136962
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CC(C)(C)NCCO
• Canonical SMILES: OCCNC(C)(C)C
• InChI: InChI=1S/C6H15NO/c1-6(2,3)7-4-5-8/h7-8H,4-5H2,1-3H3
• InChIKey: IUXYVKZUDNLISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylamino)ethan-1-ol
• IUPAC Traditional name: 2-(tert-butylamino)ethanol
• Synonyms: N-tert-Butylethanolamine; 2-(tert-Butylamino)ethanol; N-叔丁基乙醇胺; 2-(叔丁氨基)乙醇

Database IDs

• CAS Number: 4620-70-6
• EC Number: 225-034-5
• MDL Number: MFCD00002837
• Beilstein Number: 1732684
• PubChem SID: 24892111; 24851698; 24870739; 162231229
• PubChem CID: 78361

CALCULATED PROPERTIES

• Acid pKa: 15.601329
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0506635
• LogD (pH = 7.4): -2.3890831
• Log P: 0.17097916
• Molar Refractivity: 34.7913 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C; 41-43 °C(lit.)
• Boiling Point: 90-92 °C/25 mmHg(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.867 g/mL at 25 °C(lit.)
• Vapor Density: 4 (vs air)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 21-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, 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 2923 8/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum
• Linear Formula: (CH3)3CNHCH2CH2OH

DETAILS

Sigma Aldrich - 471518

Packaging
100, 500 g in glass bottle
2 kg in glass bottle