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

• ChemBase ID: 106750
• Molecular Formular: C6H15NO2
• Molecular Mass: 133.1888
• Monoisotopic Mass: 133.11027873
• SMILES: CCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CC
• InChI: InChI=1S/C6H15NO2/c1-2-7(3-5-8)4-6-9/h8-9H,2-6H2,1H3
• InChIKey: AKNUHUCEWALCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[ethyl(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: ethanol, 2,2'-(ethylimino)bis-
• Synonyms: 2,2′-Ethyliminodiethanol; N-Ethyldiethanolamine; ETHYLDIETHANOLAMINE TECHNICAL GRADE; N,N-双(羟乙基)乙胺; N-乙基二乙醇胺

Database IDs

• CAS Number: 139-87-7
• EC Number: 205-379-8
• MDL Number: MFCD00002851
• PubChem SID: 162087224; 24847063
• PubChem CID: 8769

CALCULATED PROPERTIES

• Acid pKa: 15.292017
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.018869
• LogD (pH = 7.4): -2.411774
• Log P: -0.8332266
• Molar Refractivity: 37.3213 cm^3
• Polarizability: 14.554339 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -50 °C(lit.); -50°C
• Boiling Point: 246°C; 246-252 °C(lit.)
• Flash Point: 124 °C; 255.2 °F
• Density: 1.014 g/mL at 25 °C(lit.); 1.015 g/ml
• Refractive Index: n20/D 1.4665(lit.)

Safety Information

• RTECS: KK9800000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26; S:26-27/28-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Grade: TECHNICAL
• Linear Formula: (HOCH2CH2)2NC2H5

DETAILS

MP Biomedicals - 05201303

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112062

Packaging
5 g in glass bottle