3-oxobutanamide

• ChemBase ID: 140417
• Molecular Formular: C4H7NO2
• Molecular Mass: 101.10388
• Monoisotopic Mass: 101.04767847
• SMILES: CC(=O)CC(=O)N
• Canonical SMILES: CC(=O)CC(=O)N
• InChI: InChI=1S/C4H7NO2/c1-3(6)2-4(5)7/h2H2,1H3,(H2,5,7)
• InChIKey: GCPWJFKTWGFEHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxobutanamide
• IUPAC Traditional name: acetoacetamide
• Synonyms: Acetoacetamide; 乙酰乙酰胺

Database IDs

• CAS Number: 5977-14-0
• EC Number: 227-774-4
• MDL Number: MFCD00025528
• Beilstein Number: 1560550
• PubChem SID: 24845024; 24859750; 162234661
• PubChem CID: 80077

CALCULATED PROPERTIES

• Acid pKa: 10.422023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.80843955
• LogD (pH = 7.4): -0.8088467
• Log P: -0.80843437
• Molar Refractivity: 24.3611 cm^3
• Polarizability: 9.448477 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: white to yellowish crystals
• Melting Point: 52.0-54.0 °C; 53-56 °C; 53-56 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: EJ3667188
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 97%; 98.5-100.3% (w/w) (T)
• Grade: Lonza quality; purum
• Linear Formula: CH3COCH2CONH2

DETAILS

Sigma Aldrich - 688789

Packaging
1 kg in poly bottle
10, 25 kg in fiber drum

Sigma Aldrich - 328812

Packaging
100, 500 g in glass bottle