2-(dibutylamino)ethan-1-ol

• ChemBase ID: 108625
• Molecular Formular: C10H23NO
• Molecular Mass: 173.29572
• Monoisotopic Mass: 173.17796436
• SMILES: CCCCN(CCO)CCCC
• Canonical SMILES: CCCCN(CCCC)CCO
• InChI: InChI=1S/C10H23NO/c1-3-5-7-11(9-10-12)8-6-4-2/h12H,3-10H2,1-2H3
• InChIKey: IWSZDQRGNFLMJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dibutylamino)ethan-1-ol
• IUPAC Traditional name: 2-dibutylaminoethanol
• Synonyms: N,N-Dibutylethanolamine; 2-(Dibutylamino)ethanol; N,N-DI-n-BUTYLETHANOLAMINE; N,N-二丁基乙醇胺; 2-(二丁氨基)乙醇

Database IDs

• CAS Number: 102-81-8
• EC Number: 203-057-1
• MDL Number: MFCD00014033
• Beilstein Number: 1738441
• PubChem SID: 24879086; 162090461
• PubChem CID: 7621

CALCULATED PROPERTIES

• Acid pKa: 15.593298
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3145442
• LogD (pH = 7.4): -0.42704797
• Log P: 2.1478655
• Molar Refractivity: 54.0276 cm^3
• Polarizability: 21.305527 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 229-230 °C(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444; n20/D 1.444(lit.)
• Vapor Density: 6 (vs air)

Safety Information

• RTECS: KK3850000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2873
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302 + H312-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 2873 6.1/PG 3

Product Information

• Purity: ≥98.0% (GC); 99%
• Grade: technical
• Linear Formula: (CH3CH2CH2CH2)2NCH2CH2OH

DETAILS

MP Biomedicals - 05208122

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 550035

Packaging
100, 500 mL in glass bottle