(2E)-3-(dimethylamino)-1-phenylbut-2-en-1-one

• ChemBase ID: 42109
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: C(=C(\N(C)C)/C)/C(=O)c1ccccc1
• Canonical SMILES: CN(/C(=C/C(=O)c1ccccc1)/C)C
• InChI: InChI=1S/C12H15NO/c1-10(13(2)3)9-12(14)11-7-5-4-6-8-11/h4-9H,1-3H3/b10-9+
• InChIKey: RSGGMKGUTCCVDV-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
• IUPAC Traditional name: (2E)-3-(dimethylamino)-1-phenylbut-2-en-1-one
• Synonyms: 3-(Dimethylamino)-1-phenyl-2-buten-1-one

Database IDs

• CAS Number: 34523-87-0
• MDL Number: MFCD08056660
• PubChem SID: 162046872
• PubChem CID: 11019632

CALCULATED PROPERTIES

• Acid pKa: 17.621115
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.99373984
• LogD (pH = 7.4): 1.9058305
• Log P: 1.9475607
• Molar Refractivity: 60.6321 cm^3
• Polarizability: 22.339252 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%