N,N-diethyl-2-hydroxyacetamide

• ChemBase ID: 145851
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: CCN(CC)C(=O)CO
• Canonical SMILES: CCN(C(=O)CO)CC
• InChI: InChI=1S/C6H13NO2/c1-3-7(4-2)6(9)5-8/h8H,3-5H2,1-2H3
• InChIKey: RZCCQWOCSZOHMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-hydroxyacetamide
• IUPAC Traditional name: N,N-diethyl-2-hydroxyacetamide
• Synonyms: N,N-Diethylglycolamide; N,N-Diethyl-2-hydroxyacetamide; N,N-二乙基-2-羟基乙酰胺

Database IDs

• CAS Number: 39096-01-0
• MDL Number: MFCD01863701
• PubChem SID: 24873633; 162240052
• PubChem CID: 4137580

CALCULATED PROPERTIES

• Acid pKa: 13.633007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6865683
• LogD (pH = 7.4): -0.68656856
• Log P: -0.6865683
• Molar Refractivity: 35.4587 cm^3
• Polarizability: 13.634642 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 238 °C(lit.)
• Flash Point: 104 °C; 219.2 °F
• Density: 1.009 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.457(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 96%
• Linear Formula: HOCH2CON(C2H5)2

DETAILS

Sigma Aldrich - 512435

Packaging
5 g in glass bottle