2-(butylamino)ethan-1-ol

• ChemBase ID: 151041
• Molecular Formular: C6H15NO
• Molecular Mass: 117.1894
• Monoisotopic Mass: 117.11536411
• SMILES: CCCCNCCO
• Canonical SMILES: CCCCNCCO
• InChI: InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
• InChIKey: LJDSTRZHPWMDPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)ethan-1-ol
• IUPAC Traditional name: ethanol, 2-(butylamino)-
• Synonyms: N-Butyl-2-hydroxyethylamine; N-Butylethanolamine; 2-(Butylamino)ethanol; N-丁基乙醇胺; 2-(丁基氨基)乙醇

Database IDs

• CAS Number: 111-75-1
• EC Number: 203-904-5
• MDL Number: MFCD00020570
• Beilstein Number: 1732522
• PubChem SID: 24870738; 162245200
• PubChem CID: 8132

CALCULATED PROPERTIES

• Acid pKa: 15.602245
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7779624
• LogD (pH = 7.4): -2.0738444
• Log P: 0.44091853
• Molar Refractivity: 34.8593 cm^3
• Polarizability: 13.926987 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 198-200 °C(lit.)
• Flash Point: 188.6 °F; 87 °C
• Density: 0.891 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.); n20/D 1.445

Safety Information

• RTECS: KK0175000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: 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: ≥97.0% (GC); ≥98%
• Grade: purum
• Linear Formula: CH3(CH2)3NHCH2CH2OH

DETAILS

Sigma Aldrich - 471496

Packaging
2 L in glass bottle
20 L in steel drum
500 mL in glass bottle