2-[(2-hydroxyethyl)[3-(triethoxysilyl)propyl]amino]ethan-1-ol

• ChemBase ID: 152441
• Molecular Formular: C13H31NO5Si
• Molecular Mass: 309.47444
• Monoisotopic Mass: 309.19714963
• SMILES: CCO[Si](CCCN(CCO)CCO)(OCC)OCC
• Canonical SMILES: OCCN(CCO)CCC[Si](OCC)(OCC)OCC
• InChI: InChI=1S/C13H31NO5Si/c1-4-17-20(18-5-2,19-6-3)13-7-8-14(9-11-15)10-12-16/h15-16H,4-13H2,1-3H3
• InChIKey: IYAYDWLKTPIEDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)[3-(triethoxysilyl)propyl]amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2-hydroxyethyl)[3-(triethoxysilyl)propyl]amino]ethanol
• Synonyms: N-(3-Triethoxysilylpropyl)diethanolamine; 3-[Bis(2-hydroxyethyl)amino]propyl-triethoxysilane solution; N-(3-三乙氧基甲硅烷基丙基)二乙醇胺; 3-[双(2-羟乙基)氨基]丙烷-三乙氧基硅烷 溶液

Database IDs

• CAS Number: 7538-44-5
• MDL Number: MFCD00053352
• PubChem SID: 162246586; 24848914
• PubChem CID: 82038

CALCULATED PROPERTIES

• Acid pKa: 15.292049
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8514867
• LogD (pH = 7.4): -1.0521649
• Log P: 0.1739
• Molar Refractivity: 76.3047 cm^3
• Polarizability: 32.4983 Å^3
• Polar Surface Area: 71.39 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• UN Number: 1170
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1170 3/PG 3

Product Information

• Concentration: ~65% in ethanol
• Grade: technical
• Empirical Formula (Hill Notation): C13H31NO5Si

DETAILS

Sigma Aldrich - 14865

Packaging
50 mL in glass bottle