N,N-dimethyl-3-oxobutanamide

• ChemBase ID: 111768
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: CN(C)C(=O)CC(=O)C
• Canonical SMILES: CC(=O)CC(=O)N(C)C
• InChI: InChI=1S/C6H11NO2/c1-5(8)4-6(9)7(2)3/h4H2,1-3H3
• InChIKey: YPEWWOUWRRQBAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-oxobutanamide
• IUPAC Traditional name: N,N-dimethyl-3-oxobutanamide
• Synonyms: N,N-DIMETHYL ACETOACETAMIDE; N,N-Dimethyl-3-oxobutyramide; N,N-Dimethylacetoacetamide solution; N,N-Dimethyl-3-oxobutanamide; DMAA; N,N-二甲基-3-氧代丁酰胺; N,N-二甲基乙酰基乙酰胺 溶液

Database IDs

• CAS Number: 2044-64-6
• MDL Number: MFCD00038243
• Beilstein Number: 1755038
• PubChem SID: 162097293; 24846860; 24878216
• PubChem CID: 16278

CALCULATED PROPERTIES

• Acid pKa: 11.304135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3610829
• LogD (pH = 7.4): -0.36113635
• Log P: -0.36108223
• Molar Refractivity: 34.1545 cm^3
• Polarizability: 13.094803 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: APHA: ≤350
• Boiling Point: 105 °C
• Flash Point: 122 °C; 251.6 °F
• Density: 1.067 g/mL at 25 °C
• Refractive Index: n20/D 1.447

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 2
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 79.0-83.0% (calculated); 95+%
• Concentration: 80% in H2O; 80% in H2O (GC)
• Grade: Lonza quality; produced by Wacker
• Impurities: ≤0.05% dimethylamine
• Cation Traces: Fe: ≤3 mg/kg
• Linear Formula: CH3COCH2CON(CH3)2

DETAILS

MP Biomedicals - 05220855

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 537373

Packaging
2 L in glass bottle
500 mL in glass bottle

Sigma Aldrich - 407054

Packaging
Packaged in glass bottles

Sigma Aldrich - 10909

Other Notes
prices for bulk quantities on request
Packaging
1 kg in glass bottle

Sigma Aldrich - 690848

Packaging
1 kg in poly bottle