N-(2,4-dimethylphenyl)-3-oxobutanamide

• ChemBase ID: 110272
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: CC(=O)CC(=O)Nc1ccc(C)cc1C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CC(=O)C
• InChI: InChI=1S/C12H15NO2/c1-8-4-5-11(9(2)6-8)13-12(15)7-10(3)14/h4-6H,7H2,1-3H3,(H,13,15)
• InChIKey: HGVIAKXYAZRSEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-dimethylphenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2,4-dimethylphenyl)-3-oxobutanamide
• Synonyms: AAMX; Acetoacet-m-xylidide; N-(2,4-Dimethylphenyl)-3-oxobutyramide; ACETOACET-m-XYLIDIDE; N-(2,4-Dimethylphenyl)-3-oxobutanamide; 2,4-二甲基-N-乙酰乙酰苯胺; N-(2,4-二甲基苯基)-3-氧代丁酰胺

Database IDs

• CAS Number: 97-36-9
• EC Number: 202-576-0
• MDL Number: MFCD00039836
• PubChem SID: 24878218; 162096395
• PubChem CID: 222464

CALCULATED PROPERTIES

• Acid pKa: 10.832246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.459651
• LogD (pH = 7.4): 2.4594924
• Log P: 2.459653
• Molar Refractivity: 60.8986 cm^3
• Polarizability: 22.490604 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-91 °C(lit.)
• Flash Point: 171 °C; 339.8 °F

Safety Information

• RTECS: AK4585000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 99.5%
• Linear Formula: CH3COCH2CONHC6H3(CH3)2

DETAILS

MP Biomedicals - 05214383

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 537411

Packaging
1 kg in poly bottle
250 g in poly bottle