N,N-diethyl-3-oxobutanamide

• ChemBase ID: 139084
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: CCN(CC)C(=O)CC(=O)C
• Canonical SMILES: CCN(C(=O)CC(=O)C)CC
• InChI: InChI=1S/C8H15NO2/c1-4-9(5-2)8(11)6-7(3)10/h4-6H2,1-3H3
• InChIKey: NTMXFHGYWJIAAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-3-oxobutanamide
• IUPAC Traditional name: acetoacetamide, N,N-diethyl-
• Synonyms: N,N-Diethylacetoacetamide; DEAA; N,N-二乙基乙酰乙酰胺; N,N-二乙基乙酰酮乙酰胺

Database IDs

• CAS Number: 2235-46-3
• EC Number: 218-792-3
• MDL Number: MFCD00026728
• Beilstein Number: 636486
• PubChem SID: 24846859; 24845037; 162233334
• PubChem CID: 16699

CALCULATED PROPERTIES

• Acid pKa: 10.658732
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35253066
• LogD (pH = 7.4): 0.35229453
• Log P: 0.35253367
• Molar Refractivity: 43.6517 cm^3
• Polarizability: 16.7589 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow
• Melting Point: <-73°C
• Boiling Point: 213-218°C; 85-87 °C/1 mmHg
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Density: 0.990; 0.994 g/mL at 20 °C(lit.)
• Refractive Index: 1.4720; n20/D 1.471

Safety Information

• RTECS: AK4025000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC); ≥98.0% (GC); 97%; 98.0-100.3% (w/w) (T)
• Grade: Lonza quality; produced by Wacker; purum
• Impurities: ≤0.30% water; ≤4.00 g/L free amine
• Linear Formula: CH3COCH2CON(C2H5)2

DETAILS

Sigma Aldrich - 10908

Other Notes
prices for bulk quantities on request

Sigma Aldrich - 690945

Packaging
1 kg in poly bottle