2-[tert-butyl(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 110618
• Molecular Formular: C8H19NO2
• Molecular Mass: 161.24196
• Monoisotopic Mass: 161.14157885
• SMILES: CC(C)(C)N(CCO)CCO
• Canonical SMILES: OCCN(C(C)(C)C)CCO
• InChI: InChI=1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3
• InChIKey: XHJGXOOOMKCJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[tert-butyl(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: tert-butyldiethanolamine
• Synonyms: N,N-Bis(2-hydroxyethyl)-tert-butylamine; N-tert-Butyl-2,2′-iminodiethanol; N-tert-Butyldiethanolamine; tert-BUTYLDIETHANOLAMINE; N,N-双(2-羟乙基)-叔丁胺; N-叔丁基-2,2′-亚氨基二乙醇; N-叔丁基二乙醇胺

Database IDs

• CAS Number: 2160-93-2
• EC Number: 218-480-7
• MDL Number: MFCD00020584
• Beilstein Number: 1739942
• PubChem SID: 24868589; 162089334
• PubChem CID: 62430

CALCULATED PROPERTIES

• Acid pKa: 15.2907715
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5301244
• LogD (pH = 7.4): -2.2734964
• Log P: -0.13607492
• Molar Refractivity: 46.3783 cm^3
• Polarizability: 18.2304 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-45 °C; 40-45 °C(lit.)
• Boiling Point: 136-139 °C/12 mmHg(lit.)
• Flash Point: 140 °C; 284 °F
• Density: 0.983 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4666(lit.)

Safety Information

• RTECS: KK7178750
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: 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 3259 8/PG 3

Product Information

• Purity: ≥99.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)3CN(CH2CH2OH)2

DETAILS

MP Biomedicals - 05215729

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 455709

Packaging
250 g in glass bottle