2-[(2H5)ethylamino]ethan-1-ol

• ChemBase ID: 136358
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: CCNCCO
• Canonical SMILES: OCCNCC
• InChI: InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3
• InChIKey: MIJDSYMOBYNHOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(^2H₅)ethylamino]ethan-1-ol
• IUPAC Traditional name: 2-[(^2H₅)ethylamino]ethanol
• Synonyms: (2-Ethyl-d5-amino)ethanol; N-Ethyl-d5-ethanolamine

Database IDs

• MDL Number: MFCD19704765
• PubChem SID: 162230628
• PubChem CID: 71309759

CALCULATED PROPERTIES

• Acid pKa: 15.602251
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7382336
• LogD (pH = 7.4): -2.9450405
• Log P: -0.5261725
• Molar Refractivity: 25.7343 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-170 °C(lit.)
• Flash Point: 159.8 °F; 71 °C
• Density: 0.964 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 1
• Risk Statements: 22-24-41
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P312

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 94.07 by atom % calculation
• Linear Formula: C2D5NHCH2CH2OH

DETAILS

Sigma Aldrich - 731986

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.