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

• ChemBase ID: 106746
• Molecular Formular: C8H19NO2
• Molecular Mass: 161.24196
• Monoisotopic Mass: 161.14157885
• SMILES: CCCCN(CCO)CCO
• Canonical SMILES: CCCCN(CCO)CCO
• InChI: InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3
• InChIKey: GVNHOISKXMSMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[butyl(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: ethanol, 2,2'-(butylimino)bis-
• Synonyms: n-BUTYLDIETHANOLAMINE TECHNICAL GRADE; 2,2′-Butyliminodiethanol; N,N-Bis(2-hydroxyethyl)butylamine; N-Butyldiethanolamine; 2,2'-(n-Butylimino)diethanol; N-n-Butyldiethanolamine; 2,2′-丁基亚氨基二乙醇; N,N-双(2-羟乙基)丁胺; N-丁基二乙醇胺; N-正丁基二乙醇胺

Database IDs

• CAS Number: 102-79-4
• EC Number: 203-055-0
• MDL Number: MFCD00002856
• Beilstein Number: 1739642
• PubChem SID: 24851880; 24870708; 162089040
• PubChem CID: 7620

CALCULATED PROPERTIES

• Acid pKa: 15.291933
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1672297
• LogD (pH = 7.4): -1.696527
• Log P: 0.13386446
• Molar Refractivity: 46.4463 cm^3
• Polarizability: 18.2304 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70 °C(lit.); -70°C; -70°C
• Boiling Point: 268-272°C; 273-275 °C/741 mmHg(lit.)
• Flash Point: 143 °C; 143°C(289°F); 289.4 °F
• Density: 0.968; 0.986 g/ml; 0.986 g/mL at 25 °C(lit.)
• Refractive Index: 1.4640; n20/D 1.463; n20/D 1.463(lit.)
• Vapor Pressure: 1 mmHg ( 25 °C)
• Vapor Density: 5.5 (vs air)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: KK0525000
• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2735; UN2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34; 34-37; R:10
• Safety Statements: 26-36/37/39-45; S:9-16-29
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H303
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2735 8/PG 2

Product Information

• Purity: ≥98.6%; ≥99.0% (GC); 98%
• Grade: purum; TECHNICAL
• Impurities: ≤0.3% water
• Linear Formula: CH3(CH2)3N(CH2CH2OH)2

DETAILS

Sigma Aldrich - 471240

Packaging
2 L in glass bottle
500 mL in glass bottle