2-[(2H5)ethyl(2-hydroxyethyl)amino]ethan-1-ol

• ChemBase ID: 136348
• 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-[(^2H₅)ethyl(2-hydroxyethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(^2H₅)ethyl(2-hydroxyethyl)amino]ethanol
• Synonyms: N-Ethyl-d5-diethanolamine

Database IDs

• MDL Number: MFCD19704766
• PubChem SID: 162230618
• PubChem CID: 71309755

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

• Boiling Point: 246-252 °C(lit.)
• Flash Point: 124 °C; 255.2 °F
• Density: 1.051 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 138.12 by atom % calculation
• Linear Formula: (HOCH2CH2)2NC2D5

DETAILS

Sigma Aldrich - 731994

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.