N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide

• ChemBase ID: 147498
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: CC(=O)CC(C)(C)NC(=O)C=C
• Canonical SMILES: C=CC(=O)NC(CC(=O)C)(C)C
• InChI: InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
• InChIKey: OMNKZBIFPJNNIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide
• IUPAC Traditional name: diacetone acrylamide
• Synonyms: N-(1,1-Dimethyl-3-oxobutyl)acrylamide; Diacetone acrylamide; Diacetone acrylamide; N-(1,1-Dimethyl-3-oxobutyl)acrylamide; N-(1,1-二甲基-3-氧代丁基)丙烯酰胺; 双丙酮丙烯酰胺; 双丙酮丙烯酰胺; N-(1,1-二甲基-3-氧代丁基)丙烯酰胺; 二丙酮 丙烯酰胺

Database IDs

• CAS Number: 2873-97-4
• EC Number: 220-713-2
• MDL Number: MFCD00008788
• Beilstein Number: 1928444
• Merck Index: 142963
• PubChem SID: 162241686; 24853324
• PubChem CID: 17888

CALCULATED PROPERTIES

• Acid pKa: 15.871154
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.69145334
• LogD (pH = 7.4): 0.691454
• Log P: 0.691454
• Molar Refractivity: 47.4024 cm^3
• Polarizability: 18.350258 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C; 54-56 °C(lit.); 54-56°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F

Safety Information

• Storage Warning: Hygroscopic
• RTECS: AS3475000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 23-24/25; 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (GC); 99%
• Grade: purum
• Contains: ≤100 ppm inhibitor
• Linear Formula: CH2=CHCONHC(CH3)2CH2COCH3

DETAILS

Sigma Aldrich - 222348

Packaging
100, 500 g in glass bottle