2-[bis(propan-2-yl)amino]ethan-1-ol

• ChemBase ID: 108604
• Molecular Formular: C8H19NO
• Molecular Mass: 145.24256
• Monoisotopic Mass: 145.14666423
• SMILES: CC(C)N(CCO)C(C)C
• Canonical SMILES: OCCN(C(C)C)C(C)C
• InChI: InChI=1S/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3
• InChIKey: ZYWUVGFIXPNBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(propan-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: N,N-diisopropylaminoethanol; 2-(diisopropylamino)ethanol
• Synonyms: 2-(diisopropylamino)ethanol; N,N-Diisopropylethanolamine; 2-(Diisopropylamino)ethanol; 2-[bis(propan-2-yl)amino]ethan-1-ol; DIISOPROPYLAMINOETHANOL PRACTICAL GRADE; 2-[Di(propan-2-yl)amino]ethanol; N,N-Diisopropylaminoethanol; N,N-二异丙基乙醇胺; 2-(二异丙氨基)乙醇

Database IDs

• CAS Number: 96-80-0
• EC Number: 202-536-2
• MDL Number: MFCD00008869
• Beilstein Number: 1697955
• PubChem SID: 24870736; 162094169
• PubChem CID: 7313
• CHEMBL: 122184
• Chemspider ID: 7039
• MeSH Name: 2-diisopropylaminoethanol
• Wikipedia Title: N,N-Diisopropylaminoethanol

CALCULATED PROPERTIES

• Acid pKa: 15.59226
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4220326
• LogD (pH = 7.4): -1.5992907
• Log P: 1.0468334
• Molar Refractivity: 44.6152 cm^3
• Polarizability: 17.615318 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: -39.25°C (233.9K)
• Boiling Point: 187-192 °C(lit.); 189°C; 190.05°C (463.2K)
• Flash Point: 147.2 °F; 64 °C
• Density: 0.826 g/mL at 25 °C(lit.); 0.876 g/ml; 826 mg mL^-1
• Refractive Index: 1.442; n20/D 1.442; n20/D 1.442(lit.)
• Vapor Pressure: <1 mmHg ( 20 °C); <100 Pa (at 20 °C)
• Vapor Density: 5 (vs air)
• Partition Coefficient: 1.476
• Hydrophobicity(logP): 1.279
• Odor: Ammoniacal

Safety Information

• RTECS: KK5950000
• European Hazard Symbols: Flammable (F); Toxic (T); Harmful (Xn)
• UN Number: 2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/22-24-34; R:10-22-27; r20/22, r24, r34
• Safety Statements: 26-36/37/39-45; S:16-36/37/39; s26, s36/37/39, s45
• GHS Pictograms: GHS corrosion; GHS skull and crossbones; GHS05; GHS06
• GHS Signal Word: Danger
• NFPA704:
  

  1

  2

  1
• LD50: 394 mg kg^-1 (dermal, rabbit); 860 mg kg^-1 (oral, rat)
• GHS Hazard statements: 302, 311, 314, 331; H302-H311-H314-H331
• GHS Precautionary statements: 261, 280, 305+351+338, 310; P261-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 2922 8/PG 2

Product Information

• Purity: ≥98.0% (GC); ≥99%; 95%; 95+%
• Grade: PRACTICAL; purum
• Linear Formula: [(CH3)2CH]2NCH2CH2OH

DETAILS

Sigma Aldrich - 471488

Packaging
100, 500 mL in glass bottle
18 L in poly drum
2 L in glass bottle